Summary
Chemistry
Debian Science - Chemie-Pakete
Dieses Metapaket wird alle Pakete aus Debian Science installieren, die
sich mit Fragestellungen der Chemie befassen. Vielleicht sind Sie auch an
dem Debtag field::chemistry interessiert und, je nach Ihrem
Interessenschwerpunkt, an dem Metapaket education-chemistry.
Description
For a better overview of the project's availability as a Debian package, each head row has a color code according to this scheme:
If you discover a project which looks like a good candidate for Debian Science
to you, or if you have prepared an unofficial Debian package, please do not hesitate to
send a description of that project to the Debian Science mailing list
Links to other tasks
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Debian Science Chemistry packages
Official Debian packages with high relevance
adun.app
Molekularsimulator für GNUstep (grafische Oberfläche)
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Versions of package adun.app |
Release | Version | Architectures |
bookworm | 0.81-14 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
bullseye | 0.81-14 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
buster | 0.81-13 | amd64,arm64,armhf,i386 |
stretch | 0.81-9 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
jessie | 0.81-6 | amd64,armel,armhf,i386 |
sid | 0.81-14 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
trixie | 0.81-14 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
Debtags of package adun.app: |
field | biology, biology:structural |
interface | x11 |
role | program |
scope | application |
suite | gnustep |
uitoolkit | gnustep |
use | analysing, organizing, viewing |
works-with | 3dmodel, db |
x11 | application |
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License: DFSG free
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Adun ist ein Simulator für Biomoleküle, der zusätzlich die Fähigkeiten für
Datenverwaltung und -analyse mitbringt. Adun wurde am »Computational
Biophysics and Biochemistry Laboratory«, einem Teil der »Research Unit on
Biomedical Informatics« der UPF entwickelt.
Dieses Paket enthält die grafische Adun-Oberfläche UL.
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apbs
Adaptive Poisson Boltzmann Solver
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Versions of package apbs |
Release | Version | Architectures |
bookworm | 3.4.1-5 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
bullseye | 3.0.0+dfsg1-3 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
sid | 3.4.1-6 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
jessie | 1.4-1 | amd64,armel,armhf,i386 |
stretch | 1.4-1 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
buster | 1.4-1 | amd64,arm64,armhf,i386 |
Debtags of package apbs: |
field | chemistry |
interface | commandline |
role | program |
scope | utility |
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License: DFSG free
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APBS is a software package for the numerical solution of the
Poisson-Boltzmann equation (PBE), one of the most popular continuum
models for describing electrostatic interactions between molecular
solutes in salty, aqueous media. Continuum electrostatics plays an
important role in several areas of biomolecular simulation, including:
- simulation of diffusional processes to determine ligand-protein and
protein-protein binding kinetics,
- implicit solvent molecular dynamics of biomolecules ,
- solvation and binding energy calculations to determine
ligand-protein and protein-protein equilibrium binding constants
and aid in rational drug design,
- and biomolecular titration studies.
APBS was designed to efficiently evaluate electrostatic properties for
such simulations for a wide range of length scales to enable the
investigation of molecules with tens to millions of atoms.
This package contains the apbs program and utilities.
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atomes
atomic-scale 3D modeling toolbox
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Versions of package atomes |
Release | Version | Architectures |
trixie | 1.1.15-1 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
sid | 1.1.15-1 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
bookworm-backports | 1.1.14-1.1~bpo12+1 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
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License: DFSG free
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Atomes is a tool box to analyze (physico-chemical properties calculations),
visualize (atoms, bonds, colormaps, measurements, coordination polyedra ...)
create (crystal builder, molecular library, surface creation and
passivation ...) 3D atomistic models.
Atomes offers a workspace capable of handling many projects opened
simultaneously.
The different projects in the workspace can exchange data: analysis results,
atomic coordinates...
Atomes also provides an advanced input preparation system for further
calculations using well known molecular dynamics codes:
Classical MD: DLPOLY and LAMMPS
- ab-initio MD: CPMD and CP2K
- QM-MM MD: CPMD and CP2K
To prepare the input files for these calculations is likely to be the key, and
most complicated step towards MD simulations.
Atomes offers a user-friendly assistant to help and guide the scientist step
by step to achieve this crucial step.
This package provides the binaries.
The package is enhanced by the following packages:
atomes-data
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avogadro
System für Molekülgrafiken und -modellierung
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Versions of package avogadro |
Release | Version | Architectures |
buster | 1.2.0-4 | amd64,arm64,armhf,i386 |
bookworm | 1.97.0-1 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
trixie | 1.99.0-1 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
sid | 1.99.0-1 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
bullseye | 1.93.0-2 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
jessie | 1.0.3-10.1 | amd64,armel,armhf,i386 |
stretch | 1.2.0-1+deb9u1 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
Debtags of package avogadro: |
field | chemistry |
role | program |
uitoolkit | qt |
use | viewing |
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License: DFSG free
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Avogadro ist ein System für Molekülgrafiken und -modellierung, das für
Moleküle und Biomoleküle gedacht ist. Es kann Eigenschaften wie
Molekülorbitale oder elektrostatische Potentiale visualisieren und enthält
einen intuitiven Moleküleditor.
Es verfügt über die folgenden Fähigkeiten:
- Molekülmodellierer mit automatischer kraftfeldbasierter
Geometrie-Optimierung
- Molekülmechanik einschließlich der Suche mit Bedingungen und Conformern
- Visualisierung von Molekülorbitalen und allgemeinen Isoflächen
- Visualisierung von Schwingungen und Darstellung von Schwingungsspektren
- Unterstützung von kristallografischen Einheitszellen
- Eingabeerzeugung für die quantenchemischen Pakete Gaussian, GAMESS und
MOLPRO
- Flexible Erweiterungsarchitektur und Python-Skripting
Avogadro kann die Dateiformate PDB, XYZ, CML, CIF und Molden sowie die
Ausgabe von Gaussian, GAMESS und MOLPRO lesen.
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bkchem
Editor für chemische Strukturen
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Versions of package bkchem |
Release | Version | Architectures |
bookworm | 0.14.0~pre4+git20211228-3 | all |
stretch | 0.13.0-5 | all |
jessie | 0.13.0-4 | all |
sid | 0.14.0~pre4+git20211228-5 | all |
trixie | 0.14.0~pre4+git20211228-5 | all |
buster | 0.13.0-6 | all |
Debtags of package bkchem: |
field | chemistry |
role | program |
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License: DFSG free
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BKchem ist ein freies Chemie-Zeichenprogramm, das in Python geschrieben
ist.
Einige Eigenschaften, die Sie erwarten können:
- Zeichnen (Zeichnen von Bindung zu Bindung; Vorlagen für gebräuchliche
Ringstrukturen; Expansion gebräuchlicher Gruppen; Zeichnen von
Radikalen, Ladungen, Pfeilen; Unterstützung von Farben ...)
- Bearbeiten (unbegrenztes Rückgängig machen und Wiederherstellen;
Ausrichten; Skalieren; Rotation (2D, 3D) ...)
- Export/Import (vollständige Unterstützung von SVG-,
OpenOffice.org-Draw-, EPS-Export; grundlegende Unterstützung von
CML1- und CML2-Im- und Export)
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bodr
Blue Obelisk Data Repository
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Versions of package bodr |
Release | Version | Architectures |
bullseye | 10-2 | all |
buster | 10-1 | all |
stretch | 10-1 | all |
jessie | 10-1 | all |
sid | 10-3 | all |
trixie | 10-3 | all |
bookworm | 10-2 | all |
Debtags of package bodr: |
role | app-data |
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License: DFSG free
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Common repository of chemical and physical facts that aim
to increase interoperability between chemistry programs.
https://dx.doi.org/10.1021/ci050400b
Please cite:
Peter Murray-Rust:
The Blue Obelisk
(eprint)
CDK News
2(2):43-46
(2005)
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chemeq
Parser für chemische Formeln und Gleichungen
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Versions of package chemeq |
Release | Version | Architectures |
stretch | 2.12-2 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
sid | 3.6-1 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
jessie | 2.12-1 | amd64,armel,armhf,i386 |
bookworm | 2.23-2 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
bullseye | 2.19-1 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
trixie | 3.6-1 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
buster | 2.18-1 | amd64,arm64,armhf,i386 |
Debtags of package chemeq: |
devel | interpreter |
field | chemistry |
interface | commandline |
role | program |
scope | utility |
use | calculating, learning, text-formatting, typesetting |
works-with | text |
works-with-format | tex |
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License: DFSG free
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chemeq ist ein in C, Flex und Bison geschriebener eigenständiger Filter. Er
verarbeitet Zeilen wie
2H2 + O2 ---> 2 H2O
und gibt LaTeX-Code und Mitteilungen über das Gleichgewicht der chemischen
Reaktion aus.
Beispiel:/src$ echo "2H2 + O2 ---> 2 H2O" | chemeq -lc
2\,H_{2}\,+\,O_{2}\,\rightarrow\,2\,H_{2}O
OK
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chemical-mime-data
chemical MIME and file type support for desktops
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Versions of package chemical-mime-data |
Release | Version | Architectures |
bullseye | 0.1.94-7.1 | all |
trixie | 0.1.94-7.2 | all |
jessie | 0.1.94-6 | all |
sid | 0.1.94-7.2 | all |
stretch | 0.1.94-6 | all |
buster | 0.1.94-7 | all |
bookworm | 0.1.94-7.2 | all |
Debtags of package chemical-mime-data: |
field | biology, chemistry |
role | app-data |
use | organizing |
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License: DFSG free
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The chemical media type and various subtypes have been proposed by
Henry Rzepa, Peter-Murray Rust and Benjamin Whitaker in 1996 as an
addition to the existing MIME types. The proposal didn't succeed
but various applications make use of these MIME/file types. This
package adds support to Linux desktops to detect and recognize
files of the chemical/* media type.
See also for http://www.ch.ic.ac.uk/chemime/.
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chemical-structures
web service providing molecular structures in open formats
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Versions of package chemical-structures |
Release | Version | Architectures |
bullseye | 2.2.dfsg.0-18 | all |
jessie | 2.2.dfsg.0-12 | all |
stretch | 2.2.dfsg.0-12 | all |
buster | 2.2.dfsg.0-13 | all |
bookworm | 2.2.dfsg.0-20 | all |
trixie | 2.2.dfsg.0-20 | all |
sid | 2.2.dfsg.0-20 | all |
Debtags of package chemical-structures: |
field | biology, biology:bioinformatics, chemistry |
interface | commandline, web |
role | data, program |
science | visualisation |
use | comparing, converting, learning, viewing |
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License: DFSG free
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This web service allows one to browse a rich set of molecular
structures provided by the package chemical-structures-data, and
eventually have them translated to other open formats, thanks to
openbabel.
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chemtool
chemical structures drawing program
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Versions of package chemtool |
Release | Version | Architectures |
jessie | 1.6.14-1 | amd64,armel,armhf,i386 |
sid | 1.6.14-6 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
trixie | 1.6.14-6 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
bookworm | 1.6.14-6 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
bullseye | 1.6.14-6 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
buster | 1.6.14-3 | amd64,arm64,armhf,i386 |
stretch | 1.6.14-1 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
Debtags of package chemtool: |
field | chemistry |
interface | x11 |
role | program |
scope | application |
uitoolkit | gtk |
use | editing, learning |
works-with | image, image:vector |
works-with-format | svg |
x11 | application |
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License: DFSG free
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Chemtool is a GTK+ based 2D chemical structure editor for X11. It
supports many bond styles, most forms of text needed for chemical
typesetting and splines/arcs/curved arrows.
Drawings can be exported to MOL and PDB format, SVG or XFig format for
further annotation, as a PiCTeX drawing, as a bitmap or as Postscript
files (several of these through XFig's companion program fig2dev).
The package also contains a helper program, cht, to calculate sum
formula and (exact) molecular weight from a chemtool drawing file. Cht
can either be called directly by Chemtool or on the console.
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cp2k
Ab Initio Molecular Dynamics
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Versions of package cp2k |
Release | Version | Architectures |
stretch | 4.1-1 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
bullseye | 8.1-9 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
buster | 6.1-2 | amd64,arm64,armhf,i386 |
sid | 2023.2-2 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,s390x |
bookworm | 2023.1-2 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
jessie | 2.5.1-3 | amd64,armel,armhf,i386 |
upstream | 2024.3 |
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License: DFSG free
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CP2K is a program to perform simulations of solid state, liquid, molecular and
biological systems. It is especially aimed at massively parallel and linear
scaling electronic structure methods and state-of-the-art ab-initio molecular
dynamics (AIMD) simulations.
CP2K is optimized for the mixed Gaussian and Plane-Waves (GPW) method based on
pseudopotentials, but is able to run all-electron or pure plane-wave/Gaussian
calculations as well. Features include:
Ab-initio Electronic Structure Theory Methods using the QUICKSTEP module:
- Density-Functional Theory (DFT) energies and forces
- Hartree-Fock (HF) energies and forces
- Moeller-Plesset 2nd order perturbation theory (MP2) energies and forces
- Random Phase Approximation (RPA) energies
- Gas phase or Periodic boundary conditions (PBC)
- Basis sets include various standard Gaussian-Type Orbitals (GTOs), Pseudo-
potential plane-waves (PW), and a mixed Gaussian and (augmented) plane wave
approach (GPW/GAPW)
- Norm-conserving, seperable Goedecker-Teter-Hutter (GTH) and non-linear core
corrected (NLCC) pseudopotentials, or all-electron calculations
- Local Density Approximation (LDA) XC functionals including SVWN3, SVWN5,
PW92 and PADE
- Gradient-corrected (GGA) XC functionals including BLYP, BP86, PW91, PBE and
HCTH120 as well as the meta-GGA XC functional TPSS
- Hybrid XC functionals with exact Hartree-Fock Exchange (HFX) including
B3LYP, PBE0 and MCY3
- Double-hybrid XC functionals including B2PLYP and B2GPPLYP
- Additional XC functionals via LibXC
- Dispersion corrections via DFT-D2 and DFT-D3 pair-potential models
- Non-local van der Waals corrections for XC functionals including B88-vdW,
PBE-vdW and B97X-D
- DFT+U (Hubbard) correction
- Density-Fitting for DFT via Bloechl or Density Derived Atomic Point Charges
(DDAPC) charges, for HFX via Auxiliary Density Matrix Methods (ADMM) and
for MP2/RPA via Resolution-of-identity (RI)
- Sparse matrix and prescreening techniques for linear-scaling Kohn-Sham (KS)
matrix computation
- Orbital Transformation (OT) or Direct Inversion of the iterative subspace
(DIIS) self-consistent field (SCF) minimizer
- Local Resolution-of-Identity Projector Augmented Wave method (LRIGPW)
- Absolutely Localized Molecular Orbitals SCF (ALMO-SCF) energies for linear
scaling of molecular systems
- Excited states via time-dependent density-functional perturbation theory
(TDDFPT)
Ab-initio Molecular Dynamics:
- Born-Oppenheimer Molecular Dynamics (BOMD)
- Ehrenfest Molecular Dynamics (EMD)
- PS extrapolation of initial wavefunction
- Time-reversible Always Stable Predictor-Corrector (ASPC) integrator
- Approximate Car-Parrinello like Langevin Born-Oppenheimer Molecular Dynamics
(Second-Generation Car-Parrinello Molecular Dynamics (SGCP))
Mixed quantum-classical (QM/MM) simulations:
- Real-space multigrid approach for the evaluation of the Coulomb
interactions between the QM and the MM part
- Linear-scaling electrostatic coupling treating of periodic boundary
conditions
- Adaptive QM/MM
Further Features include:
- Single-point energies, geometry optimizations and frequency calculations
- Several nudged-elastic band (NEB) algorithms (B-NEB, IT-NEB, CI-NEB, D-NEB)
for minimum energy path (MEP) calculations
- Global optimization of geometries
- Solvation via the Self-Consistent Continuum Solvation (SCCS) model
- Semi-Empirical calculations including the AM1, RM1, PM3, MNDO, MNDO-d, PNNL
and PM6 parametrizations, density-functional tight-binding (DFTB) and
self-consistent-polarization tight-binding (SCP-TB), with or without
periodic boundary conditions
- Classical Molecular Dynamics (MD) simulations in microcanonical ensemble
(NVE) or canonical ensmble (NVT) with Nose-Hover and canonical sampling
through velocity rescaling (CSVR) thermostats
- Metadynamics including well-tempered Metadynamics for Free Energy
calculations
- Classical Force-Field (MM) simulations
- Monte-Carlo (MC) KS-DFT simulations
- Static (e.g. spectra) and dynamical (e.g. diffusion) properties
- ATOM code for pseudopotential generation
- Integrated molecular basis set optimization
CP2K does not implement conventional Car-Parrinello Molecular Dynamics (CPMD).
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drawxtl
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Versions of package drawxtl |
Release | Version | Architectures |
stretch | 5.5-3 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
sid | 5.5-6.1 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
trixie | 5.5-6.1 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
bookworm | 5.5-6 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
bullseye | 5.5-5 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
buster | 5.5-3 | amd64,arm64,armhf,i386 |
jessie | 5.5-3 | amd64,armel,armhf,i386 |
Debtags of package drawxtl: |
interface | x11 |
role | program |
uitoolkit | glut |
x11 | application |
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License: DFSG free
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DRAWxtl reads a basic description of the crystal structure, which includes
unit-cell parameters, space group, atomic coordinates, thermal parameters or
a Fourier map, and outputs a geometry object that contains polyhedra, planes,
lone-pair cones, spheres or ellipsoids, bonds, iso-surface Fourier contours
and the unit-cell boundary.
Four forms of graphics are produced:
- an OpenGL window for immediate viewing
- the Persistence of Vision Ray Tracer (POV-RAY) scene language for
publication-quality drawings
- the Virtual Reality Modeling Language (VRML) for dissemination
across the Internet
- a Postscript rendering of the OpenGL window for those who want
high-quality output but do not have POV-RAY installed.
File formats DRAWxtl can read include CIF, FDAT, FullProf (pcr), GSAS, SCHAKAL,
SHELX, DISCUS and WIEN2k.
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easychem
Zeichnet hochqualitative Molekül- und zweidimensionale chemische Formeln
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Versions of package easychem |
Release | Version | Architectures |
stretch | 0.6-8 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
sid | 0.6-9 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
trixie | 0.6-9 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
buster | 0.6-8 | amd64,arm64,armhf,i386 |
bookworm | 0.6-9 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
bullseye | 0.6-9 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
jessie | 0.6-8 | amd64,armel,armhf,i386 |
Debtags of package easychem: |
field | chemistry |
interface | x11 |
role | program |
uitoolkit | gtk |
use | editing, learning, viewing |
x11 | application |
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License: DFSG free
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EasyChem ist ein Programm, welches Ihnen hilft, hochqualitative Diagramme von
Molekülen und zweidimensionale chemische Formeln zu erstellen, welche nach
PDF, PS, LaTeX und fig exportiert werden können.
EasyChem wurde ursprünglich entwickelt, um Diagramme für Chemiebücher zu
erstellen, und wird mittlerweile für kommerzielle und nichtkommerzielle
Chemiebücher eingesetzt.
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feff85exafs
Open Source theoretical EXAFS calculations
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Versions of package feff85exafs |
Release | Version | Architectures |
sid | 0.2+dfsg-2 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
trixie | 0.2+dfsg-2 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
bookworm | 0.2+dfsg-2 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
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License: DFSG free
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The feff85exafs project aims to provide high quality theoretical standards for
EXAFS analysis within an open source, freely re-distributable framework.
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gabedit
graphical user interface to Ab Initio packages
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Versions of package gabedit |
Release | Version | Architectures |
bookworm | 2.5.1+ds-1 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
stretch | 2.4.8-3 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
bullseye | 2.5.1~20200828-1 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
buster | 2.4.8-3 | amd64,arm64,armhf,i386 |
sid | 2.5.1+ds-1 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
jessie | 2.4.8-1 | amd64,armel,armhf,i386 |
Debtags of package gabedit: |
field | chemistry |
role | program |
uitoolkit | gtk |
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License: DFSG free
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Gabedit is a graphical user interface to computational chemistry
packages like:
- MPQC
- GAMESS-US
- Gaussian
- Molcas
- Molpro
- Q-Chem
These Ab Initio software packages might run locally or on a remote
server (supporting FTP, RSH and SSH). Gabedit can display a variety
of calculation results including most major molecular file formats.
The advanced "Molecule Builder" allows one to rapidly sketch in
molecules and examine them in 3D. Graphics can further be exported
to various formats, including animations.
slurm-wlm-torque and gridengine-client are workload managers which
provide wrappers for PBS commands. Gabedit also allows one to
configure it for any other workload manager.
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|
galculator
Wissenschaftlicher Taschenrechner
|
Versions of package galculator |
Release | Version | Architectures |
bullseye | 2.1.4-1.1 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
jessie | 2.1.3-1 | amd64,armel,armhf,i386 |
stretch | 2.1.4-1 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
buster | 2.1.4-1 | amd64,arm64,armhf,i386 |
sid | 2.1.4-2 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
bookworm | 2.1.4-1.2 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
trixie | 2.1.4-2 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
Debtags of package galculator: |
field | mathematics |
interface | x11 |
role | program |
scope | utility |
uitoolkit | gtk |
x11 | application |
|
License: DFSG free
|
galculator ist ein wissenschaftlicher Taschenrechner. Er unterstützt
verschiedene Basen für Zahlen (DEC/HEX/OCT/BIN) und Winkel (DEC/RAD/GRAD).
Zurzeit wird eine große Menge mathematischer (grundlegende arithmetische
Operationen, trigonometrische Funktionen etc.) und anderer nützlicher
Funktionen (Speicher etc.) unterstützt. galculator kann im algebraischen Modus
sowie mit Umgekehrter Polnischer Notation verwendet werden.
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gamgi
General Atomistic Modelling Graphic Interface (GAMGI)
|
Versions of package gamgi |
Release | Version | Architectures |
jessie | 0.17.1-1 | amd64,armel,armhf,i386 |
stretch | 0.17.1-1 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
buster | 0.17.3-2 | amd64,arm64,armhf,i386 |
bullseye | 0.17.3-3 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
bookworm | 0.17.5-1 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
sid | 0.17.5-1 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
Debtags of package gamgi: |
role | program |
uitoolkit | gtk |
|
License: DFSG free
|
General Atomistic Modelling Graphic Interface (GAMGI) bietet eine grafische
Oberfläche, um atomare Strukturen zu erstellen, zu betrachten und zu
analysieren. Das Programm ist für die Wissenschaftsgemeinschaft gedacht und
bietet eine grafische Oberfläche an, um atomare Strukturen zu betrachten
und Bilder für Präsentationen zu erstellen. Außerdem hilft es beim Lehren
der atomaren Struktur der Materie.
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garlic
visualization program for biomolecules
|
Versions of package garlic |
Release | Version | Architectures |
jessie | 1.6-1.1 | amd64,armel,armhf,i386 |
stretch | 1.6-1.1 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
buster | 1.6-3 | amd64,arm64,armhf,i386 |
bullseye | 1.6-3 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
bookworm | 1.6-3 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
trixie | 1.6-3 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
sid | 1.6-3 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
Debtags of package garlic: |
field | biology, chemistry |
interface | x11 |
role | program |
scope | utility |
uitoolkit | xlib |
use | viewing |
x11 | application |
|
License: DFSG free
|
Garlic is written for the investigation of membrane proteins. It may be
used to visualize other proteins, as well as some geometric objects.
This version of garlic recognizes PDB format version 2.1. Garlic may
also be used to analyze protein sequences.
It only depends on the X libraries, no other libraries are needed.
Features include:
- The slab position and thickness are visible in a small window.
- Atomic bonds as well as atoms are treated as independent drawable
objects.
- The atomic and bond colors depend on position. Five mapping modes
are available (as for slab).
- Capable to display stereo image.
- Capable to display other geometric objects, like membrane.
- Atomic information is available for atom covered by the mouse
pointer. No click required, just move the mouse pointer over the
structure!
- Capable to load more than one structure.
- Capable to draw Ramachandran plot, helical wheel, Venn diagram,
averaged hydrophobicity and hydrophobic moment plot.
- The command prompt is available at the bottom of the main window.
It is able to display one error message and one command string.
Please cite:
Damir Zucic and Davor Juretic:
Precise Annotation of Transmembrane Segments with Garlic - a Free Molecular Visualization Program
(eprint)
Croatica Chemica Acta
77(1-2):397-401
(2004)
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gausssum
Wertet Daten von Gaussian, GAMESS u. a. aus und stellt sie dar
|
Versions of package gausssum |
Release | Version | Architectures |
jessie | 2.2.6.1-1 | all |
stretch | 3.0.1.1-1 | all |
bookworm | 3.0.2-2 | all |
bullseye | 3.0.2-2 | all |
buster | 3.0.2-1 | all |
trixie | 3.0.2-2 | all |
sid | 3.0.2-2 | all |
Debtags of package gausssum: |
field | chemistry |
role | program |
|
License: DFSG free
|
Gaussum wertet die Ausgabedateien von ADF, GAMESS, GAMESS-UK, Gaussian,
Jaguar und PC GAMESS aus, um nützliche Informationen zu extrahieren.
Gaussum stellt mit GNUPlot den Verlauf von geometrischen Optimierungen,
Zustandsdichteverteilungen, UV-VIS-Spektren, IR-Spektren, Raman-Spektren
und Elektronendichteunterschiedskarten dar. Es kann auch alle Zeilen, die
einen beliebigen Ausdruck enthalten, darstellen, und vieles mehr.
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gchempaint
Editor für chemische 2D-Strukturen für die GNOME2-Arbeitsfläche
|
Versions of package gchempaint |
Release | Version | Architectures |
stretch | 0.14.15-1+deb9u1 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
bookworm | 0.14.17-6.1 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
bullseye | 0.14.17-6 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
sid | 0.14.17-6.2 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
buster | 0.14.17-1.1 | amd64,arm64,armhf,i386 |
jessie | 0.14.9-1 | amd64,armel,armhf,i386 |
Debtags of package gchempaint: |
field | chemistry |
interface | x11 |
role | program |
suite | gnome |
uitoolkit | gtk |
use | editing, learning |
x11 | application |
|
License: DFSG free
|
GChemPaint ist ein Editor für chemische 2D-Strukturen mit einer
Schnittstelle für mehrere Dokumente. Gezeichnete Moleküle können im NIST
Webbook und in PubChem gesucht werden.
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gcrystal
genügsamer Betrachter für Kristallstrukturen
|
Versions of package gcrystal |
Release | Version | Architectures |
jessie | 0.14.9-1 | amd64,armel,armhf,i386 |
buster | 0.14.17-1.1 | amd64,arm64,armhf,i386 |
bullseye | 0.14.17-6 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
bookworm | 0.14.17-6.1 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
stretch | 0.14.15-1+deb9u1 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
sid | 0.14.17-6.2 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
Debtags of package gcrystal: |
field | chemistry |
interface | x11 |
role | program |
uitoolkit | gtk |
x11 | application |
|
License: DFSG free
|
GNOME Crystal ist ein ressourcenschonender Betrachter für
Kristallstrukturen. Er basiert auf den GNOME Chemistry Utils und nutzt
OpenGL. Das Programm sollte Modelle aller Arten mikroskopischer
Kristallstrukturen darstellen können.
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gcu-bin
GNOME chemistry utils (helper applications)
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Versions of package gcu-bin |
Release | Version | Architectures |
jessie | 0.14.9-1 | amd64,armel,armhf,i386 |
buster | 0.14.17-1.1 | amd64,arm64,armhf,i386 |
sid | 0.14.17-6.2 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
stretch | 0.14.15-1+deb9u1 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
bullseye | 0.14.17-6 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
bookworm | 0.14.17-6.1 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
Debtags of package gcu-bin: |
role | program |
uitoolkit | gtk |
|
License: DFSG free
|
The GNOME Chemistry Utils provide C++ classes and Gtk+-2 widgets
related to chemistry. They will be used in future versions of both
gcrystal and gchempaint.
This package provides 4 applications:
- a molecular structures viewer (GChem3D)
- a molar mass calculator (GChemCalc)
- a periodic table of the elements (GChemTable)
- a spectra viewer (GSpectrum)
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gcu-plugin
??? missing short description for package gcu-plugin :-(
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Versions of package gcu-plugin |
Release | Version | Architectures |
jessie | 0.14.9-1 | amd64,armel,armhf,i386 |
Debtags of package gcu-plugin: |
field | chemistry |
role | plugin |
uitoolkit | gtk |
|
License: DFSG free
|
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gdis
Modellbetrachter von Molekülen und Kristallen
|
Versions of package gdis |
Release | Version | Architectures |
bookworm | 0.90-6 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
sid | 0.90-6 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
buster | 0.90-5 | amd64,arm64,armhf,i386 |
stretch | 0.90-5 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
jessie | 0.90-5 | amd64,armel,armhf,i386 |
bullseye | 0.90-6 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
Debtags of package gdis: |
field | chemistry |
interface | 3d, x11 |
role | program |
uitoolkit | gtk |
use | editing, learning, viewing |
works-with | 3dmodel |
x11 | application |
|
License: DFSG free
|
Ein auf GTK beruhendes Programm für die Anzeige und Manipulation von
isolierten Molekülen, des Periodensystems und der Beschaffenheit von
Kristallen. Es wird noch entwickelt, ist aber dennoch recht gut benutzbar.
Es bietet die folgenden Fähigkeiten:
- Unterstützung für mehrere Dateitypen (CIF, BIOSYM, XYZ, XTL,
MARVIN und GULP)
- Ein einfaches Werkzeug zur Erzeugung und Manipulation von
Molekülen
- Ein Dialog für die Erstellung von Anfangskonfigurationen für
Molekulardynamik-Simulationen
- Diverse Werkzeuge für die Visualisierung (geometrische
Informationen, Hervorhebung von Regionen usw.)
- Animation von BIOSYM-Dateien (auch gerenderten Animationen, siehe
unten)
Mit Hilfe anderer Pakete kann GDIS auch die folgenden Aufgaben
ausführen:
- Darstellung von Modellen (Hilfestellung durch Povray)
- Energieminimierung (Hilfestellung durch GULP)
- Berechnung der Molekülgestalt (Hilfestellung durch CDD)
- Verarbeitung räumlicher Gruppen (Hilfestellung durch SgInfo)
- Betrachtung des Periodensystems (Hilfestellung durch GPeriodic)
- Lesen zusätzlicher Dateitypen, wie PDB (Hilfestellung durch Babel)
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gdpc
Visualisiert Molekulardynamik-Simulationen
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Versions of package gdpc |
Release | Version | Architectures |
bullseye | 2.2.5-14 | amd64,arm64,mips64el,ppc64el |
stretch | 2.2.5-6 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
jessie | 2.2.5-3 | amd64,armel,armhf,i386 |
buster | 2.2.5-9 | amd64,arm64,armhf,i386 |
trixie | 2.2.5-16 | amd64,arm64,mips64el,ppc64el,riscv64 |
sid | 2.2.5-16 | amd64,arm64,mips64el,ppc64el,riscv64 |
bookworm | 2.2.5-15 | amd64,arm64,mips64el,ppc64el |
Debtags of package gdpc: |
field | biology, biology:structural, chemistry, physics |
interface | x11 |
role | program |
scope | application |
uitoolkit | gtk |
use | viewing |
works-with | 3dmodel, image, video |
works-with-format | jpg, png |
x11 | application |
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License: DFSG free
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gpdc ist ein grafisches Programm zur Visualisierung von Ausgabedaten aus
Molekulardynamik-Simulationen. Es verwendet sowohl das
Standarddateiformat xyz als auch andere gebräuchliche Formate als Eingabe.
Bilder jedes Frames können im JPG- oder im PNG-Format ausgegeben werden.
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gelemental
Betrachter für das Periodensystem
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Versions of package gelemental |
Release | Version | Architectures |
jessie | 1.2.0-9 | amd64,armel,armhf,i386 |
bookworm | 2.0.2-1 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
sid | 2.0.2-1.1 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
stretch | 1.2.0-10 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
trixie | 2.0.2-1.1 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
bullseye | 2.0.0-1 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
buster | 1.2.0-12 | amd64,arm64,armhf,i386 |
Debtags of package gelemental: |
field | chemistry |
interface | x11 |
role | program |
uitoolkit | gtk |
use | viewing |
x11 | application |
|
License: DFSG free
|
gElemental ist ein GTK+ Betrachter für das Periodensystem mit detaillierten
Informationen über die chemischen Elemente.
Es bietet eine tabellarische Ansicht mit der Möglichkeit, die Elemente
thematisch nach verschiedenen Eigenschaften einzufärben; eine sortierbare
Listenansicht und Fenster, welche eine Vielzahl an Informationen über ein
Element anzeigen, einschließlich historischer, thermodynamischer,
elektrochemischer und kristallographischer Eigenschaften.
Dieses Paket enthält die Hauptanwendung.
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ghemical
GNOME-Umgebung für molekulare Modellierung
|
Versions of package ghemical |
Release | Version | Architectures |
bullseye | 3.0.0-5 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
bookworm | 3.0.0-5 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
buster | 3.0.0-4 | amd64,arm64,armhf,i386 |
stretch | 3.0.0-2 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
sid | 3.0.0-5 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,s390x |
Debtags of package ghemical: |
field | chemistry |
interface | 3d, x11 |
role | program |
suite | gnome |
uitoolkit | gtk |
use | editing, learning, viewing |
works-with | 3dmodel |
x11 | application |
|
License: DFSG free
|
Ghemical ist ein Paket für die rechnergestützte Chemie, das in C++
geschrieben wurde. Es hat eine grafische Benutzeroberfläche und es
unterstützt sowohl quantenmechanische (semi-empirische) als auch
molekularmechanische Modelle. Zurzeit bietet es geometrische Optimierungen,
molekulare Dynamik und eine große Menge an Visualisierungswerkzeugen, die
OpenGL benutzen.
Ghemical benötigt externen Code, um quantenmechanische Berechnungen
durchführen zu können. Semi-empirische Funktionen MNDO, MINDO/3, AM1 und
PM3 werden vom MOPAC7-Paket (Public Domain) erbracht und sind in diesem
Paket enthalten. Das MPQC-Paket wird verwendet, um ab-initio-Methoden zur
Verfügung zu stellen. Die Methoden, die auf der Hartree-Fock-Theorie
basieren, werden im Moment mit Basissätzen von STO-3G bis 6-31G** unterstützt.
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gperiodic
Das Periodensystem der Elemente
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Versions of package gperiodic |
Release | Version | Architectures |
jessie | 2.0.10-7 | amd64,armel,armhf,i386 |
bullseye | 3.0.3-1 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
stretch | 2.0.10-7 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
buster | 3.0.3-1 | amd64,arm64,armhf,i386 |
sid | 3.0.3-2 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
trixie | 3.0.3-2 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
bookworm | 3.0.3-1 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
Debtags of package gperiodic: |
field | chemistry |
interface | x11 |
role | program |
scope | utility |
uitoolkit | gtk |
use | learning, viewing |
x11 | application |
|
License: DFSG free
|
GPeriodic ist ein kleines X/GTK+-basiertes Programm, welches das
Periodensystem der Elemente darstellt und auch ausführlichere
Informationen zu jedem Element liefert. Es umfasst z.Z. 118 Elemente.
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gromacs
Molecular dynamics simulator, with building and analysis tools
|
Versions of package gromacs |
Release | Version | Architectures |
stretch | 2016.1-2 | amd64,arm64,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
experimental | 2025.0~beta-1 | amd64,arm64,mips64el,ppc64el,riscv64,s390x |
sid | 2024.4-1 | amd64,arm64,mips64el,ppc64el,riscv64,s390x |
trixie | 2024.4-1 | amd64,arm64,mips64el,ppc64el,riscv64,s390x |
bookworm | 2022.5-2 | amd64,arm64,mips64el,ppc64el,s390x |
bullseye | 2020.6-2 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
buster | 2019.1-1 | amd64,arm64,armhf,i386 |
jessie | 5.0.2-1 | amd64,armel,armhf,i386 |
upstream | 2025.0~beta |
Debtags of package gromacs: |
field | biology, biology:structural, chemistry |
interface | commandline, x11 |
role | program |
uitoolkit | xlib |
x11 | application |
|
License: DFSG free
|
GROMACS is a versatile package to perform molecular dynamics, i.e. simulate
the Newtonian equations of motion for systems with hundreds to millions of
particles.
It is primarily designed for biochemical molecules like proteins and lipids
that have a lot of complicated bonded interactions, but since GROMACS is
extremely fast at calculating the nonbonded interactions (that usually
dominate simulations) many groups are also using it for research on non-
biological systems, e.g. polymers.
This package contains variants both for execution on a single machine, and
using the MPI interface across multiple machines.
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gromacs-mpich
Molecular dynamics sim, binaries for MPICH parallelization
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Versions of package gromacs-mpich |
Release | Version | Architectures |
stretch | 2016.1-2 | amd64,arm64,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
jessie | 5.0.2-1 | amd64,armel,armhf,i386 |
buster | 2019.1-1 | amd64,arm64,armhf,i386 |
bullseye | 2020.6-2 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
upstream | 2025.0~beta |
Debtags of package gromacs-mpich: |
devel | lang:c, library |
field | biology, chemistry |
interface | commandline |
role | devel-lib, program |
scope | utility |
works-with | software:package |
|
License: DFSG free
|
GROMACS is a versatile package to perform molecular dynamics, i.e. simulate
the Newtonian equations of motion for systems with hundreds to millions of
particles.
It is primarily designed for biochemical molecules like proteins and lipids
that have a lot of complicated bonded interactions, but since GROMACS is
extremely fast at calculating the nonbonded interactions (that usually
dominate simulations) many groups are also using it for research on non-
biological systems, e.g. polymers.
This package contains only the core simulation engine with parallel
support using the MPICH (v3) interface. It is suitable for nodes of a
processing cluster, or for multiprocessor machines.
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gromacs-openmpi
Simulation von Molekulardynamik, Binärprogramme für OpenMPI-Parallelisierung
|
Versions of package gromacs-openmpi |
Release | Version | Architectures |
jessie | 5.0.2-1 | amd64,armel,armhf,i386 |
bullseye | 2020.6-2 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
buster | 2019.1-1 | amd64,arm64,armhf,i386 |
stretch | 2016.1-2 | amd64,arm64,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
upstream | 2025.0~beta |
Debtags of package gromacs-openmpi: |
devel | lang:c, library |
field | biology, chemistry |
interface | commandline |
role | devel-lib, program |
scope | utility |
works-with | software:package |
|
License: DFSG free
|
GROMACS ist ein vielseitiges Paket, um Molekulardynamik anzuwenden, z.B.
um die Newtonschen Bewegungsgleichungen für Systeme mit Hunderten bis zu
Millionen von Teilchen zu simulieren.
Es wurde primär für biochemische Moleküle wie Proteine und
Fette entworfen, die eine Vielzahl von komplizierten kovalenten
Wechselwirkungen aufweisen. Da aber GROMACS die nicht-kovalenten
Interaktionen (welche in Simulationen dominieren) extrem schnell berechnen
kann, nutzen viele Gruppen es auch für Forschungen an nicht-biologischen
Systemen, z.B. an Polymeren.
Dieses Paket enthält nur das eigentliche Simulationsprogramm, das über die
OpenMPI-Schnittstelle Parallelisierung unterstützt. Es eignet sich für die
Knoten eines Clusters oder für Multiprozessor-Maschinen.
|
|
jmol
Programm zur Darstellung von Molekülen
|
Versions of package jmol |
Release | Version | Architectures |
bullseye | 14.6.4+2016.11.05+dfsg1-4 | all |
buster | 14.6.4+2016.11.05+dfsg1-4 | all |
stretch | 14.6.4+2016.11.05+dfsg1-3 | all |
sid | 16.2.33+dfsg-1 | all |
trixie | 16.2.33+dfsg-1 | all |
jessie | 12.2.32+dfsg2-1 | all |
bookworm | 14.32.83+dfsg-2 | all |
upstream | 16.2.37 |
Debtags of package jmol: |
field | chemistry |
role | program |
scope | utility |
use | viewing |
|
License: DFSG free
|
Jmol ist ein Java-Programm zur Darstellung von dreidimensionalen chemischen
Strukturen auf Molekülebene. Es kann eine Vielzahl von Dateitypen und
Ausgaben von Programmen der Quantenchemie lesen sowie Multiframe-Dateien und
berechnete Normalmodi von Quantenprogrammen animieren. Es kann Chemikalien,
Kristalle, Materialien und Biomoleküle anzeigen. Jmol kann für Studenten,
Lehrende und Forscher in der Chemie und Biochemie nützlich sein.
Jmol kann unter anderem folgende Dateiformate lesen: PDB, XYZ, CIF, CML,
MDL Molfile, Gaussian, GAMESS, MOPAC, ABINIT, ACES-II, Dalton und VASP.
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kalzium
Periodensystem und Chemiewerkzeuge
|
Versions of package kalzium |
Release | Version | Architectures |
bullseye | 20.12.0-1 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
jessie | 4.14.2-1 | amd64,armel,armhf,i386 |
trixie | 23.08.5-1 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
buster | 17.08.3-1 | amd64,arm64,armhf,i386 |
stretch | 16.08.3-1 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
sid | 23.08.5-1 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
experimental | 24.08.2-1 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
bookworm | 22.12.3-1 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
upstream | 24.08.3 |
Debtags of package kalzium: |
field | chemistry |
interface | 3d, x11 |
role | program |
suite | kde |
uitoolkit | qt |
use | browsing, learning, viewing |
works-with | 3dmodel |
x11 | application |
|
License: DFSG free
|
Kalzium ist eine voll funktionsfähige Chemieanwendung. Sie beinhaltet
ein Periodensystem der Elemente, Chemie-Referenzen, einen Löser für
chemische Gleichungen und einen Betrachter für 3D-Moleküle.
Dieses Paket ist Teil des KDE-Bildungsmoduls.
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katomic
|
Versions of package katomic |
Release | Version | Architectures |
stretch | 16.08.1-1 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
bookworm | 22.12.3-1 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
bullseye | 20.12.1-1 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
buster | 18.04.1-1 | amd64,arm64,armhf,i386 |
trixie | 22.12.3-1 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
sid | 22.12.3-1 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
jessie | 4.12.4-1 | amd64,armel,armhf,i386 |
experimental | 24.08.2-1 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
upstream | 24.08.3 |
Debtags of package katomic: |
game | puzzle |
interface | x11 |
role | program |
suite | kde |
uitoolkit | qt |
use | gameplaying |
x11 | application |
|
License: DFSG free
|
Im Rätselspiel KAtomic verschiebt der Spieler Atome auf einem Brett, um
Moleküle zusammenzubauen.
Dieses Paket ist Teil des KDE-Spielemoduls.
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libcdk-java
Java-Bibliotheken des Chemistry Development Kit (CDK)
|
Versions of package libcdk-java |
Release | Version | Architectures |
sid | 2.9-2 | all |
bullseye | 2.3.134.g1bb9a64587-2 | all |
stretch | 1.2.10-6 | all |
buster | 1.2.10-7 | all |
bookworm | 2.8-2 | all |
jessie | 1.2.10-6 | all |
trixie | 2.9-2 | all |
Debtags of package libcdk-java: |
devel | lang:java, library |
field | chemistry |
role | devel-lib |
|
License: DFSG free
|
Das CDK ist eine Bibliothek von Java-Klassen, welche in der computergestützten
Chemie, in Chemo- und Bioinformatik angewendet wird. Sie beinhaltet Programme
zur Bildsynthese, Dateiein- und -ausgabe, Erzeugung und Analyse von SMILES-
Daten, Algorithmen für größte gemeinsame Substrukturen, »DNA fingerprinting«
und vieles, vieles mehr.
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mmass
Mass spectrometry tool for proteomics
|
Versions of package mmass |
Release | Version | Architectures |
stretch | 5.5.0-5 | all |
buster | 5.5.0-5 | all |
jessie | 5.5.0-4 | all |
Debtags of package mmass: |
field | biology, chemistry |
interface | x11 |
role | program |
science | plotting, visualisation |
scope | application |
uitoolkit | gtk, wxwidgets |
use | analysing |
works-with | biological-sequence, db |
works-with-format | xml |
x11 | application |
|
License: DFSG free
|
mMass is a free mass spectrum viewer/analyzer in which the
following proteomics-related tasks can be performed:
- Open raw text, mzXML and mzData mass spectra;
- Define peak lists;
- Powerful mass spectrum viewer (zoom, cursor...);
- Data recalibration;
- Protein-only simulations;
- Online Mascot searches.
The software can be easily extended by additional Python modules.
This package contains the platform-independent parts of the software.
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mmass-modules
Mass spectrometry tool for proteomics - extension modules
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Versions of package mmass-modules |
Release | Version | Architectures |
stretch | 5.5.0-5 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
jessie | 5.5.0-4 | amd64,armel,armhf,i386 |
buster | 5.5.0-5 | amd64,arm64,armhf,i386 |
|
License: DFSG free
|
mMass is a free mass spectrum viewer/analyzer in which the
following proteomics-related tasks can be performed:
- Open raw text, mzXML and mzData mass spectra;
- Define peak lists;
- Powerful mass spectrum viewer (zoom, cursor...);
- Data recalibration;
- Protein-only simulations;
- Online Mascot searches.
The software can be easily extended by additional Python modules.
This package contains the platform-dependent parts of the software.
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mopac7-bin
Halbempirische Bibliothek für Quantenchemie (Binärdateien)
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Versions of package mopac7-bin |
Release | Version | Architectures |
buster | 1.15-6 | amd64,arm64,armhf,i386 |
bullseye | 1.15-6 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
bookworm | 1.15-6 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
trixie | 1.15-7 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
sid | 1.15-7 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
stretch | 1.15-6 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
jessie | 1.15-6 | amd64,armel,armhf,i386 |
Debtags of package mopac7-bin: |
field | chemistry |
role | program |
|
License: DFSG free
|
MOPAC stellt Verfahren auf halbempirischem Niveau zur Ermittlung der
Elektronenkonfiguration von Molekülen zur Verfügung. Zu den verfügbaren
Methoden gehören MNDO, MINDO/3, AM1 und PM3.
Dieses Paket enthält die MOPAC7-Binärdateien.
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mpqc
Massively Parallel Quantum Chemistry Program
|
Versions of package mpqc |
Release | Version | Architectures |
bookworm | 2.3.1-22 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
sid | 2.3.1-22 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
buster | 2.3.1-19 | amd64,arm64,armhf,i386 |
stretch | 2.3.1-18+deb9u1 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
bullseye | 2.3.1-21 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
jessie | 2.3.1-16 | amd64,armel,armhf,i386 |
Debtags of package mpqc: |
field | chemistry, physics |
interface | commandline, x11 |
role | program |
scope | utility |
uitoolkit | gtk |
x11 | application |
|
License: DFSG free
|
MPQC is an ab-inito quantum chemistry program. It is especially designed
to compute molecules in a highly parallelized fashion.
It can compute energies and gradients for the following methods:
- Closed shell and general restricted open shell Hartree-Fock (HF)
- Density Functional Theory (DFT)
- Closed shell second-order Moeller-Plesset perturbation theory (MP2)
Additionally, it can compute energies for the following methods:
- Open shell MP2 and closed shell explicitly correlated MP2 theory (MP2-R12)
- Second order open shell pertubation theory (OPT2[2])
- Z-averaged pertubation theory (ZAPT2)
It also includes an internal coordinate geometry optimizer.
MPQC is built upon the Scientific Computing Toolkit (SC).
Please cite:
The Massively Parallel Quantum Chemistry Program (MPQC), Version 2.3.1, Curtis L. Janssen, Ida B. Nielsen, Matt L. Leininger, Edward F. Valeev, Joseph P. Kenny, Edward T. Seidl, Sandia National Laboratories, Livermore, CA.
(2008)
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mpqc-support
Massiv-paralleles Quantenchemieprogramm (Hilfsprogramme)
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Versions of package mpqc-support |
Release | Version | Architectures |
jessie | 2.3.1-16 | amd64,armel,armhf,i386 |
sid | 2.3.1-22 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
bookworm | 2.3.1-22 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
bullseye | 2.3.1-21 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
buster | 2.3.1-19 | amd64,arm64,armhf,i386 |
stretch | 2.3.1-18+deb9u1 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
Debtags of package mpqc-support: |
field | chemistry, physics |
interface | commandline, x11 |
role | program |
scope | utility |
suite | emacs |
uitoolkit | tk |
x11 | application |
|
License: DFSG free
|
MPQC bedeutet Massively Parallel Quantum Chemistry Program. Es ist ein ab-
initio Quantenchemieprogramm und wurde speziell entwickelt, um Moleküle auf
hoch parallele Weise zu berechnen.
Dieses Paket enthält Perlmodule zur Analyse der Ausgabe, Betriebsarten für
Emacs zur Bearbeitung von mpqc-Dateien und molrender, ein Programm, um
Moleküle im OOGL-Format auszugeben.
Please cite:
The Massively Parallel Quantum Chemistry Program (MPQC), Version 2.3.1, Curtis L. Janssen, Ida B. Nielsen, Matt L. Leininger, Edward F. Valeev, Joseph P. Kenny, Edward T. Seidl, Sandia National Laboratories, Livermore, CA.
(2008)
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msxpertsuite
mass spectrometry software suite - metapackage
|
Versions of package msxpertsuite |
Release | Version | Architectures |
bullseye | 5.8.9-1 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
|
License: DFSG free
|
msXpertSuite provides programs to model linear (bio-) polymer
chemistries, simulate mass spectral data, analyse and data-mine mass.
It is the successor of GNU polyXmass, first, and then of massXpert.
The massXpert and mineXpert programs allow the following:
massXpert:
- making brand new polymer chemistry definitions;
- using the definitions to perform easy calculations in a desktop
calculator-like manner;
- performing sophisticated polymer sequence editing and simulations;
-
perform m/z list comparisons;
Chemical simulations encompass cleavage (either chemical or
enzymatic), gas-phase fragmentations, chemical modification of any
monomer in the polymer sequence, cross-linking of monomers in the
sequence, arbitrary mass searches, calculation of the isotopic
pattern...
mineXpert:
- Open mass spectrometry data files (mzML, mzXML, asc, xy, ...);
- Calculate and display the TIC chromatogram;
- For mobility data, calculate and display a mz=f(dt) color map;
- Integrate the data from the TIC chromatogram or color map
- to mass spectrum;
- to drift spectrum;
- back to TIC chromatogram (XIC chromatogram);
- reverse operations;
- to single TIC intensity value
(for mass spectral intensity comparisons);
- Model centroids peaks into mass spectra using either the
Gaussian model or the Lorentzian model;
- Export the data to text files;
- Slice a big initial file into smaller chunks for easier mining;
- Define how mining activity is recorded on disk for later use;
- Convert mzML files into a private (albeit open) mass spectrometry
format that allows better performance (based on SQLite3).
This package depends on both massXpert and mineXpert packages and thus will
install both of them. To install only one of the packages, install the
corresponding msxpertsuite-massxpert or msxpertsuite-minexpert package.
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openbabel
Chemical toolbox utilities (cli)
|
Versions of package openbabel |
Release | Version | Architectures |
stretch | 2.3.2+dfsg-3 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
bullseye | 3.1.1+dfsg-6 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
bookworm | 3.1.1+dfsg-9 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
trixie | 3.1.1+dfsg-11 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
sid | 3.1.1+dfsg-11 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
buster | 2.4.1+dfsg-3 | amd64,arm64,armhf,i386 |
jessie | 2.3.2+dfsg-2 | amd64,armel,armhf,i386 |
Debtags of package openbabel: |
field | chemistry |
interface | commandline |
role | program |
scope | utility |
use | converting |
|
License: DFSG free
|
Open Babel is a chemical toolbox designed to speak the many languages of
chemical data. It allows one to search, convert, analyze, or store data from
molecular modeling, chemistry, solid-state materials, biochemistry, or related
areas. Features include:
- Hydrogen addition and deletion
- Support for Molecular Mechanics
- Support for SMARTS molecular matching syntax
- Automatic feature perception (rings, bonds, hybridization, aromaticity)
- Flexible atom typer and perception of multiple bonds from atomic coordinates
- Gasteiger-Marsili partial charge calculation
File formats Open Babel supports include PDB, XYZ, CIF, CML, SMILES, MDL
Molfile, ChemDraw, Gaussian, GAMESS, MOPAC and MPQC.
This package includes the following utilities:
- obabel: Convert between various chemical file formats
- obenergy: Calculate the energy for a molecule
- obminimize: Optimize the geometry, minimize the energy for a molecule
- obgrep: Molecular search program using SMARTS pattern
- obgen: Generate 3D coordinates for a molecule
- obprop: Print standard molecular properties
- obfit: Superimpose two molecules based on a pattern
- obrotamer: Generate conformer/rotamer coordinates
- obconformer: Generate low-energy conformers
- obchiral: Print molecular chirality information
- obrotate: Rotate dihedral angle of molecules in batch mode
- obprobe: Create electrostatic probe grid
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openfoam
Open source toolbox for Computational Fluid Dynamics (CFD) - binaries
|
Versions of package openfoam |
Release | Version | Architectures |
trixie | 1912.200626-3 | amd64,arm64,mips64el,ppc64el,riscv64,s390x |
sid | 1912.200626-3 | amd64,arm64,mips64el,ppc64el,riscv64,s390x |
buster | 1812+dfsg1-2 | amd64,arm64,armhf,i386 |
bullseye | 1912.200626-1 | amd64,arm64,armhf,i386,mips64el,mipsel,ppc64el,s390x |
stretch | 4.1+dfsg1-1 | amd64,arm64,armhf,i386,ppc64el,s390x |
bookworm | 1912.200626-1 | amd64,arm64,armhf,i386,mips64el,mipsel,ppc64el,s390x |
upstream | 2406 |
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License: DFSG free
|
OpenFOAM is the free, open source CFD software released and developed
primarily by OpenCFD Ltd since 2004. It has a large user base across most
areas of engineering and science, from both commercial and academic
organisations. OpenFOAM has an extensive range of features to solve anything
from complex fluid flows involving chemical reactions, turbulence and heat
transfer, to acoustics, solid mechanics and electromagnetics.
Package contains binaries.
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pdb2pqr
Preparation of protein structures for electrostatics calculations
|
Versions of package pdb2pqr |
Release | Version | Architectures |
buster | 2.1.1+dfsg-5 | amd64,arm64,armhf,i386 |
stretch | 2.1.1+dfsg-2 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
bookworm | 3.5.2+dfsg-3 | all |
trixie | 3.6.1+dfsg-1 | all |
sid | 3.6.1+dfsg-1 | all |
jessie | 1.9.0+dfsg-1 | amd64,armel,armhf,i386 |
bullseye | 2.1.1+dfsg-7+deb11u1 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
upstream | 3.6.2 |
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License: DFSG free
|
PDB2PQR is a Python software package that automates many of the common
tasks of preparing structures for continuum electrostatics calculations.
It thus provides a platform-independent utility for converting protein files
in PDB format to PQR format. These tasks include:
- Adding a limited number of missing heavy atoms to biomolecular structures
- Determining side-chain pKas
- Placing missing hydrogens
- Optimizing the protein for favorable hydrogen bonding
- Assigning charge and radius parameters from a variety of force fields
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psi3
Quantum Chemical Program Suite
|
Versions of package psi3 |
Release | Version | Architectures |
jessie | 3.4.0-5 | amd64,armel,armhf,i386 |
buster | 3.4.0-6 | amd64,arm64,armhf,i386 |
bullseye | 3.4.0-6 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
bookworm | 3.4.0-6 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
sid | 3.4.0-6 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
stretch | 3.4.0-6 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
Debtags of package psi3: |
field | chemistry, physics |
interface | commandline |
role | program |
science | calculation |
scope | suite |
use | calculating |
|
License: DFSG free
|
PSI3 is an ab-initio quantum chemistry program. It is especially designed to
accurately compute properties of small to medium molecules using highly
correlated techniques.
It can compute energies and gradients for the following methods:
- Closed shell and general restricted open shell Hartree-Fock (RHF/ROHF)
(including analytical hessians for RHF)
- Closed shell Moeller-Plesset pertubation theory (MP2)
- Complete active space SCF (CASSCF)
- Coupled-cluster singles doubles (CCSD)
- Coupled-cluster singles doubles with pertubative triples (CCSD(T))
(only for unrestricted (UHF) reference wavefunctions)
Additionally, it can compute energies for the following methods:
- Unrestricted open shell Hartree-Fock (UHF)
- Closed/open shell Moeller-Plesset pertubation theory (MP2)
- Closed shell explicitly correlated MP2 theory (MP2-R12) and spin-component
scaled MP2 theory (SCS-MP2)
- Multireference configuration-interaction (MRCI)
- Coupled-cluster singles doubles with pertubative triples (CCSD(T))
- Second/third-order approximate coupled-cluster singles doubles (CC2/CC3)
- Multireference coupled-cluster singles doubles (MRCCSD)
- Closed shell and general restricted open shell equation-of-motion coupled-
cluster singles doubles (EOM-CCSD)
Further features include:
- Flexible, modular and customizable input format
- Excited state calculations with the CC2/CC3, EOM-CCSD, CASSCF, MRCI and
MRCCSD methods
- Internal coordinate geometry optimizer
- Harmonic frequencies calculations
- One-electron properties like dipole/quadrupole moments, natural orbitals,
electrostatic potential, hyperfine coupling constants or spin density
- Utilization of molecular point-group symmetry to increase efficiency
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pyfai
Skripte zur schnellen azimuthalen Integration
|
Versions of package pyfai |
Release | Version | Architectures |
bookworm | 0.21.3+dfsg1-4 | all |
buster-backports | 0.19.0+dfsg1-3~bpo10+1 | all |
buster | 0.17.0+dfsg1-3 | all |
trixie | 2024.05-3 | all |
jessie | 0.10.2-1 | amd64,armel,armhf,i386 |
sid | 2024.05-3 | all |
bullseye | 0.20.0+dfsg1-3 | all |
bookworm-backports | 2023.9.0-1~bpo12+1 | all |
stretch | 0.13.0+dfsg-1 | all |
stretch-backports | 0.15.0+dfsg1-1~bpo9+1 | all |
upstream | 2024.09 |
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License: DFSG free
|
PyFAI ist eine Python-Bibliothek für die azimuthale Integration. Sie
ermöglicht die Umwandlung von Beugungsbildern, die mit 2D-Detektoren wie
CCD-Kameras aufgenommen werden, in Röntgenpulvermuster, die von anderen
Softwarewerkzeugen wie beispielsweise zur Rietveld-Veredelung (z.B.
FullProf), Phasenanalyse oder Texturanalyse verwendet werden können.
Da PyFAI eine Bibliothek ist, ist ihr Hauptziel die Integration in andere
Werkzeuge wie PyMca, LiMa oder EDNA. Um eine Online-Datenanalyse durchführen
zu können, muss die genaue Beschreibung des Versuchsaufbaus bekannt sein.
Aus diesem Grund enthält PyFAI auch Code zur Optimierung von Geometrie an
»Puderringen« von Referenzproben. Alternativ kann PyFAI auch Geometrien
importieren, die mit anderen Werkzeugen wie Fit2D angepasst wurden.
PyFAI wurde entwickelt, um mit jeder Art von Detektor mit jeder Geometrie
(Übertragung, Reflexion, Off-Axis, …) zu arbeiten. Die Software verwendet
die Python-Bibliothek FabIO, um die meisten Bilder zu lesen, die von
Diffraktometern aufgenommen wurden.
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pymol
Grafiksystem für Moleküle
|
Versions of package pymol |
Release | Version | Architectures |
jessie | 1.7.2.1-1 | amd64,armel,armhf,i386 |
trixie | 3.0.0+dfsg-1 | all |
sid | 3.0.0+dfsg-1 | all |
bookworm | 2.5.0+dfsg-1 | all |
stretch | 1.8.4.0+dfsg-1 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
bullseye | 2.4.0+dfsg-2 | all |
buster | 2.2.0+dfsg-4 | all |
Debtags of package pymol: |
field | biology:structural, chemistry |
interface | 3d, x11 |
role | program |
scope | utility |
uitoolkit | tk |
use | learning, viewing |
works-with | image |
x11 | application |
|
License: DFSG free
|
PyMOL ist ein Grafiksystem für Moleküle, ausgerichtet auf mittelgroße bis
große Biomoleküle wie Proteine. Es kann qualitativ hochwertige, den
Anforderungen einer Publikation genügende Molekülgrafiken als Bilder oder
Animationen erstellen.
Zu den Funktionen zählen:
- Visualisierung von Molekülen, molekularen Bahnen und Oberflächen von
Kristallografiedaten oder Orbitalen
- Manuelle und automatisierte Erstellung von Molekülen
- Interner Raytracer und Filmerzeuger
- Voll erweiterbar und programmierbar durch eine Python-Schnittstelle
PyMOL kann unter anderem folgende Dateiformate lesen: PDB, XYZ, CIF, MDL
Molfile, ChemDraw, CCP4 Maps, XPLOR Maps und Gaussian Cube Maps.
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|
python3-mpiplus
Python GPU framework for alchemical free energy calculations (Python 3)
|
Versions of package python3-mpiplus |
Release | Version | Architectures |
bookworm | 0.0.1-2 | all |
sid | 0.0.2+ds-1 | all |
trixie | 0.0.2+ds-1 | all |
|
License: DFSG free
|
GPU-accelerated Python framework for exploring algorithms for alchemical free
energy calculations.
|
|
python3-openbabel
Chemical toolbox library (Python bindings)
|
Versions of package python3-openbabel |
Release | Version | Architectures |
bookworm | 3.1.1+dfsg-9 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
bullseye | 3.1.1+dfsg-6 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
sid | 3.1.1+dfsg-11 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
trixie | 3.1.1+dfsg-11 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
|
License: DFSG free
|
Open Babel is a chemical toolbox designed to speak the many languages of
chemical data. It allows one to search, convert, analyze, or store data from
molecular modeling, chemistry, solid-state materials, biochemistry, or related
areas. Features include:
- Hydrogen addition and deletion
- Support for Molecular Mechanics
- Support for SMARTS molecular matching syntax
- Automatic feature perception (rings, bonds, hybridization, aromaticity)
- Flexible atom typer and perception of multiple bonds from atomic coordinates
- Gasteiger-Marsili partial charge calculation
File formats Open Babel supports include PDB, XYZ, CIF, CML, SMILES, MDL
Molfile, ChemDraw, Gaussian, GAMESS, MOPAC and MPQC.
This package contains the Python binding.
|
|
python3-pymzml
mzML mass spectrometric data parsing (Python 3.x)
|
Versions of package python3-pymzml |
Release | Version | Architectures |
sid | 2.5.10+repack1-1 | all |
stretch | 0.7.6-dfsg-4 | all |
trixie | 2.5.10+repack1-1 | all |
bookworm | 2.5.2+repack1-1 | all |
bullseye | 2.4.7-3 | all |
|
License: DFSG free
|
python-pymzml (pymzML) is an extension to Python that offers:
- easy access to mass spectrometry (MS) data that allows
the rapid development of tools;
- a very fast parser for mzML data, the standard in
mass spectrometry data format;
- a set of functions to compare or handle spectra.
This package contains python-pymzml for Python 3.
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|
qutemol
interactive visualization of macromolecules
|
Versions of package qutemol |
Release | Version | Architectures |
buster | 0.4.1~cvs20081111-12 | amd64,arm64,armhf,i386 |
bullseye | 0.4.1~cvs20081111-13 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
stretch | 0.4.1~cvs20081111-6 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
jessie | 0.4.1~cvs20081111-3.2 | amd64,armel,armhf,i386 |
sid | 0.4.1~cvs20081111-15 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
trixie | 0.4.1~cvs20081111-15 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
bookworm | 0.4.1~cvs20081111-15 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
Debtags of package qutemol: |
interface | x11 |
role | program |
uitoolkit | glut, wxwidgets |
x11 | application |
|
License: DFSG free
|
QuteMol is an interactive, high quality molecular visualization
system. It exploits the current GPU capabilities through OpenGL shaders
to offer an array of innovative visual effects. QuteMol visualization
techniques are aimed at improving clarity and an easier understanding
of the 3D shape and structure of large molecules or complex proteins.
Qutemol uses advanced OpenGL techniques and might not work correctly
with all video cards and drivers.
Features QuteMol offers include:
- Real time ambient occlusion
- Depth aware silhouette enhancement
- Ball-and-stick, space-filling and liquorice visualization modes
- High resolution antialiased snapshots for creating publication
quality renderings
- Automatic generation of animated gifs of rotating molecules for
web page animations
- Interactive rendering of macromolecules (>100k atoms)
QuteMol reads PDB files as input.
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|
rasmol
Visualisierung biologischer Makromoleküle
|
Versions of package rasmol |
Release | Version | Architectures |
buster | 2.7.6.0-1 | amd64,arm64,armhf,i386 |
bullseye | 2.7.6.0-2 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
bookworm | 2.7.6.0-3 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
trixie | 2.7.6.0-3 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
jessie | 2.7.5.2-2 | amd64,armel,armhf,i386 |
stretch | 2.7.5.2-2 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,s390x |
sid | 2.7.6.0-3 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
Debtags of package rasmol: |
field | chemistry |
interface | x11 |
role | program |
scope | utility |
uitoolkit | gtk |
use | learning, viewing |
x11 | application |
|
License: DFSG free
|
RasMol ist ein Grafikprogramm zur Moleküldarstellung, das die
dreidimensionale Anordnung von Proteinen, Nukleinsäuren und beliebigen
kleinen Molekülen visualisiert. Hierbei wird auf die Verwendbarkeit in der
Forschung und Lehre Wert gelegt und auch auf eine druckreife Qualität der
Darstellungen.
Das Programm liest eine Datei mit Koordinaten ein und zeigt das Molekül
interaktiv am Bildschirm an, mit der Möglichkeit zur Veränderung von
Farben und der Gestalt der Atome. Derzeit verfügbare Abbildungen sind
»depth-cued«-Drahtmodelle, »Dreiding«-Sticks, raumfüllende (CPK-)Kugeln,
Stäbchenmodell, sekundäre Strukturen wie Faltblätter und Helices,
Atombeschriftungen und Punktoberflächen.
Unterstützt werden Dateien aus der Protein Data Bank (PDB), Tripos
Associates' Alchemy und Sybyl-Mol2-Formate, Molecular Design Limiteds
(MDL) Mol-Dateiformat, Minnesota Supercomputer Centers (MSC) XYZ-
(XMol-)Format, CHARMm-Format, CIF-Format und mmCIF formatierte Dateien.
Dieses Paket installiert zwei Versionen von RasMol, rasmol-gtk hat eine
moderne GTK-basierte Bedienoberfläche und rasmol-classic die Xlib-GUI.
The package is enhanced by the following packages:
rasmol-doc
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tandem-mass
mass spectrometry software for protein identification
|
Versions of package tandem-mass |
Release | Version | Architectures |
buster | 201702011-1 | amd64,arm64,armhf,i386 |
bullseye | 201702011-1 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
jessie | 2013.09.01-2 | amd64,armel,armhf,i386 |
bookworm | 201702011-1 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
trixie | 201702011-1 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
sid | 201702011-1 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
stretch | 20151215-4 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
|
License: DFSG free
|
X! Tandem can match tandem mass spectra with peptide sequences, in a
process that is commonly used to perform protein identification.
This software has a very simple, unsophisticated application
programming interface (API): it simply takes an XML file of
instructions on its command line, and outputs the results into an XML
file, which has been specified in the input XML file. The output file
format is described at
http://www.thegpm.org/docs/X_series_output_form.pdf.
Unlike some earlier generation search engines, all of the X! Series
search engines calculate statistical confidence (expectation values)
for all of the individual spectrum-to-sequence assignments. They also
reassemble all of the peptide assignments in a data set onto the
known protein sequences and assign the statistical confidence that
this assembly and alignment is non-random. The formula for which can
be found here. Therefore, separate assembly and statistical analysis
software, e.g. PeptideProphet and ProteinProphet, do not need to be
used.
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v-sim
Visualisiert Atomstrukturen
|
Versions of package v-sim |
Release | Version | Architectures |
bookworm | 3.7.2-9 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
stretch | 3.7.2-2 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
sid | 3.7.2-9 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
bullseye | 3.7.2-8 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
Debtags of package v-sim: |
field | chemistry, physics |
interface | x11 |
role | program |
science | visualisation |
scope | application |
uitoolkit | gtk |
use | viewing |
x11 | application |
|
License: DFSG free
|
V_Sim visualisiert Atomstrukturen wie Kristalle, Korngrenzen, Moleküle
und so weiter (sowohl im binären Format oder auch im Textformat ASCII).
Die Darstellung erfolgt in »pseudo-3D« mit Kugeln (Atome) oder Pfeilen
(Spins). Der Benutzer kann durch viele Funktionen eingreifen, um die
Ansicht oder die Bindungen zu ändern, die Schnittebenen darzustellen,
Oberflächen aus skalaren Feldern zu erstellen, Knoten zu duplizieren, die
Geometrie zu vermessen… Mehr noch, V_Sim ermöglicht das Exportieren der
Ansichten als Bild im PNG-, JPG-, PDF-Format (Bitmap), als SVG (Entwurf)
und in andere Formate. Es sind auch einige Werkzeuge zum Einfärben von
Atomen mittels Datenwerten oder zur Animation vieler Positionsdateien auf
dem Bildschirm vorhanden.
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viewmol
graphical front end for computational chemistry programs
|
Versions of package viewmol |
Release | Version | Architectures |
jessie | 2.4.1-22 | amd64,armel,armhf,i386 |
buster | 2.4.1-25 | amd64,arm64,armhf,i386 |
stretch | 2.4.1-24 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
Debtags of package viewmol: |
field | chemistry |
interface | 3d, x11 |
role | program |
uitoolkit | motif |
use | learning, viewing |
x11 | application |
|
License: DFSG free
|
Viewmol is able to graphically aid in the generation of molecular
structures for computations and to visualize their results.
At present Viewmol includes input filters for Discover, DMol3, Gamess,
Gaussian 9x/03, Gulp, Mopac, PQS, Turbomole, and Vamp outputs as well as
for PDB files. Structures can be saved as Accelrys' car-files, MDL files,
and Turbomole coordinate files. Viewmol can generate input files for
Gaussian 9x/03. Viewmol's file format has been added to OpenBabel so that
OpenBabel can serve as an input as well as an output filter for
coordinates.
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xbs
3-d models and movies of molecules
|
Versions of package xbs |
Release | Version | Architectures |
bullseye | 0-10 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
sid | 0-12 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
trixie | 0-12 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
bookworm | 0-11 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
jessie | 0-8 | amd64,armel,armhf,i386 |
buster | 0-10 | amd64,arm64,armhf,i386 |
stretch | 0-10 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
Debtags of package xbs: |
field | chemistry |
interface | 3d |
role | program |
scope | application |
uitoolkit | xlib |
use | printing, viewing |
works-with | text |
works-with-format | postscript |
x11 | application |
|
License: DFSG free
|
xbs ball-and-sticks plotting program can create still
and moving three dimensional models of molecules. X11 and
PostScript output are available. Models can be rotated,
scaled, etc. Various labeling, shading, lighting,
coloring options are available.
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xdrawchem
Chemical structures and reactions editor
|
Versions of package xdrawchem |
Release | Version | Architectures |
buster | 1.10.2.1-2 | amd64,arm64,armhf,i386 |
stretch | 2.0-6 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
jessie | 2.0-3 | amd64,armel,armhf,i386 |
trixie | 1.11.1-2 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
sid | 1.11.1-2 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
bullseye | 1.11.0-2 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
bookworm | 1.11.0-4 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
Debtags of package xdrawchem: |
field | chemistry |
interface | x11 |
role | program |
uitoolkit | qt |
use | editing, learning, viewing |
x11 | application |
|
License: DFSG free
|
Xdrawchem is a 2D editor for chemical structures and reactions. It
mirrors the abilities of the commercial ChemDraw suite and has file
compatibility with it as well as other chemical formats through
OpenBabel.
This packaged version comes from a fork available at
https://gitlab.com/yamanq/xdrawchem, as the previous version was no
longer actively maintained. More information about it in the copyright
file.
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xmakemol
program for visualizing atomic and molecular systems
|
Versions of package xmakemol |
Release | Version | Architectures |
stretch | 5.16-9 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
bullseye | 5.16-10 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
buster | 5.16-9 | amd64,arm64,armhf,i386 |
jessie | 5.16-7 | amd64,armel,armhf,i386 |
bookworm | 5.16-10 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
sid | 5.16-10 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
Debtags of package xmakemol: |
field | chemistry |
hardware | input, input:mouse |
interface | x11 |
role | program |
scope | application |
uitoolkit | motif |
use | editing, viewing |
x11 | application |
|
License: DFSG free
|
XMakemol is a mouse-based program, written using the LessTif widget set, for
viewing and manipulating atomic and other chemical systems. It reads XYZ
input and renders atoms, bonds and hydrogen bonds.
Features include:
- Animating multiple frame files
- Interactive measurement of bond lengths, bond angles and torsion angles
- Control over atom/bond sizes
- Exporting to Xpm, Encapsulated PostScript and XYZ formats
- Toggling the visibility of groups of atoms
- Editing the positions of subsets of atoms
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xmakemol-gl
program for visualizing atomic and molecular systems (OpenGL)
|
Versions of package xmakemol-gl |
Release | Version | Architectures |
bullseye | 5.16-10 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
stretch | 5.16-9 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
bookworm | 5.16-10 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
buster | 5.16-9 | amd64,arm64,armhf,i386 |
sid | 5.16-10 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
jessie | 5.16-7 | amd64,armel,armhf,i386 |
Debtags of package xmakemol-gl: |
uitoolkit | motif |
|
License: DFSG free
|
XMakemol is a mouse-based program, written using the LessTif widget set, for
viewing and manipulating atomic and other chemical systems. It reads XYZ
input and renders atoms, bonds and hydrogen bonds.
Features include:
- Animating multiple frame files
- Interactive measurement of bond lengths, bond angles and torsion angles
- Control over atom/bond sizes
- Exporting to Xpm, Encapsulated PostScript and XYZ formats
- Toggling the visibility of groups of atoms
- Editing the positions of subsets of atoms
This is the OpenGL-enabled XMakemol package. The images are rendered using
true 3D graphics primitives, and can be exported using the Xpm format;
red/blue stereo images can also be produced. The OpenGL package provides more
display options, along with better support for displaying vectors. Ellipses
can also be rendered.
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|
Official Debian packages with lower relevance
gdpc-examples
example files for the gdpc program
|
Versions of package gdpc-examples |
Release | Version | Architectures |
bookworm | 2.2.5-15 | all |
trixie | 2.2.5-16 | all |
sid | 2.2.5-16 | all |
jessie | 2.2.5-3 | all |
stretch | 2.2.5-6 | all |
buster | 2.2.5-9 | all |
bullseye | 2.2.5-14 | all |
Debtags of package gdpc-examples: |
field | biology, biology:structural, chemistry, physics |
role | documentation |
|
License: DFSG free
|
gpdc is a graphical program for visualising output data from
molecular dynamics simulations. It reads input in the standard xyz
format, as well as other custom formats, and can output pictures of
each frame in JPG or PNG format.
This package contains examples to be used by the gdpc program.
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libcoordgen-dev
2D coordinate generation for chemical compounds - header files
|
Versions of package libcoordgen-dev |
Release | Version | Architectures |
bullseye | 1.4.2-1 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
bookworm | 3.0.1-1 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
sid | 3.0.2-1 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
trixie | 3.0.2-1 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
|
License: DFSG free
|
This package provides the Open Source release of Schroedinger's routines
for the 2D coordinate representation of chemical compounds.
This package provides header files for developing against the API of that
library.
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libmaeparser-dev
Development files to parse Schrödinger Maestro files
|
Versions of package libmaeparser-dev |
Release | Version | Architectures |
trixie | 1.3.1-1 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
bookworm | 1.3.0-1 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
sid | 1.3.1-1 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
bullseye | 1.2.4-1 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
|
License: DFSG free
|
This package provides header files to develop one's own software
that uses a library wth an Open Source parser for Maestro (.mae)
files.
|
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libschroedinger-coordgenlibs-dev
2D coordinate generation for chemical compounds - header files
|
Versions of package libschroedinger-coordgenlibs-dev |
Release | Version | Architectures |
buster | 1.1-3 | amd64,arm64,armhf,i386 |
|
License: DFSG free
|
This package provides the Open Source release of Schroedinger's routines
for the 2D coordinate representation of chemical compounds.
This package provides header files for developing against the API of that
library.
|
|
python-pymzml-doc
mzML mass spectrometric data parsing - documentation
|
Versions of package python-pymzml-doc |
Release | Version | Architectures |
stretch | 0.7.6-dfsg-4 | all |
sid | 2.5.10+repack1-1 | all |
bookworm | 2.5.2+repack1-1 | all |
trixie | 2.5.10+repack1-1 | all |
bullseye | 2.4.7-3 | all |
|
License: DFSG free
|
python-pymzml (pymzML) is an extension to Python that offers:
- easy access to mass spectrometry (MS) data that allows
the rapid development of tools;
- a very fast parser for mzML data, the standard in
mass spectrometry data format;
- a set of functions to compare or handle spectra.
This package contains the documentation in PDF and HTML format,
along with the text sources (processed with sphinx).
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python3-amp
Atomistic Machine-learning Package (python 3)
|
Versions of package python3-amp |
Release | Version | Architectures |
bookworm | 0.6.1-1 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
bullseye | 0.6.1-1 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
buster | 0.6.1-1 | amd64,arm64,armhf,i386 |
sid | 0.6.1-1 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
upstream | 4878fc892f2cbc5cd9f29f7a367d7b05bdeb6ee9 |
|
License: DFSG free
|
Amp is an open-source package designed to easily bring machine-learning to
atomistic calculations. This project is being developed at Brown University in
the School of Engineering, primarily by Andrew Peterson and Alireza Khorshidi,
and is released under the GNU General Public License. Amp allows for the
modular representation of the potential energy surface, allowing the user to
specify or create descriptor and regression methods.
Amp is designed to integrate closely with the Atomic Simulation Environment
(ASE). As such, the interface is in pure python, although several
compute-heavy parts of the underlying code also have fortran versions to
accelerate the calculations. The close integration with ASE means that any
calculator that works with ASE ─ including EMT, GPAW, DACAPO, VASP, NWChem,
and Gaussian ─ can easily be used as the parent method.
This package provides the python 3 modules.
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python3-periodictable
Extensible periodic table of the elements (Python 3)
|
Versions of package python3-periodictable |
Release | Version | Architectures |
sid | 2.0.1-1 | all |
buster | 1.5.0-7 | all |
bullseye | 1.5.3-1 | all |
trixie | 2.0.1-1 | all |
bookworm | 1.6.0-1 | all |
|
License: DFSG free
|
This package provides a periodic table of the elements with support
for mass, density and xray/neutron scattering information.
Masses, densities and natural abundances come from the NIST Physics
Laboratory, but do not represent a critical evaluation by NIST
scientists.
Neutron scattering calculations use values collected by the Atomic
Institute of the Austrian Universities. These values do corresponding
to those from other packages, though there are some differences
depending to the tables used. Bound coherent neutron scattering for
gold in particular is significantly different from older value:
7.63(6) as measured in 1974 compared to 7.90(7) as measured in 1990.
X-ray scattering calculations use a combination of empirical and
theoretical values from the LBL Center for X-ray Optics. These values
differ from those given in other sources such as the International
Tables for Crystallography, Volume C, and so may give different
results from other packages.
This package installs the library for Python 3.
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refmac-dictionary
dictionary for macromolecular refinement and model building
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Versions of package refmac-dictionary |
Release | Version | Architectures |
trixie | 5.41-3 | all |
bookworm | 5.41-2 | all |
bullseye | 5.41-2 | all |
buster | 5.41-1 | all |
sid | 5.41-3 | all |
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License: DFSG free
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Dictionary of ligands and constituent blocks (e.g. amino acids, nucleic
acids, sugars) contains necessary stereochemical information (e.g. bond
lengths, angles, torsion angles) about small molecules used in refinement
and model building. Values in the dictionary are for an abstract form of
monomers, i.e there is no conformational/configurational or environment
dependence.
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Packaging has started and developers might try the packaging code in VCS
fdmnes
calculates spectra of different spectroscopies
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Versions of package fdmnes |
Release | Version | Architectures |
VCS | 0.0.20120607-1 | all |
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License: To-be-clarified
Version: 0.0.20120607-1
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FDMNES calculates the spectra of different spectroscopies related to
the real or virtual absorption of x-ray in material. It gives the
absorption cross sections of photons around the ionization edge, that is
in the energy range of XANES in the EXAFS. The calculation is performed
with all conditions of rectilinear or circular polarization. In the same
way, it calculates the structure factors and intensities of anomalous or
resonant diffraction spectra (DAFS or RXD). FDMNES also allows the
comparison of the simulated spectra to experimental ones with the help
of objective criteria.
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molden
processing program of molecular and electronic structure
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Versions of package molden |
Release | Version | Architectures |
VCS | 5.2-1 | all |
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License: non-free
Debian package not available
Version: 5.2-1
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MOLDEN is a package for displaying Molecular Density from the Ab
Initio packages GAMESS-UK , GAMESS-US and GAUSSIAN and the
Semi-Empirical packages Mopac/Ampac, it also supports a number of
other programs via the MOLDEN Format. MOLDEN reads all the required
information from the GAMESS / GAUSSIAN outputfile. MOLDEN is capable
of displaying Molecular Orbitals, the electron density and the
Molecular minus Atomic density. Either the spherically averaged
atomic density or the oriented ground state atomic density can be
subtracted for a number of standard basis sets. MOLDEN supports
contour plots, 3-d grid plots with hidden lines and a combination of
both. It can write a variety of graphics instructions; postscript, X,
VRML, povray, OpenGL, tekronix4014, hpgl, hp2392 and Figure. The X
version of MOLDEN is also capable of importing and displaying of
chemx, PDB, and a variety of mopac/ampac files and lots of other
formats. It also can animate reaction paths and molecular
vibrations. It can calculate and display the true or Multipole
Derived Electrostatic Potential and atomic charges can be fitted to
the Electrostatic Potential calculated on a Connolly surface. MOLDEN
has a powerful Z-matrix editor which give full control over the
geometry and allows you to build molecules from scratch, including
polypeptides. MOLDEN was also submitted to the QCPE (QCPE619),
allthough the X version is considerably running behind on the current
one.
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molekel
Advanced Interactive 3D-Graphics for Molecular Sciences
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Versions of package molekel |
Release | Version | Architectures |
VCS | 5.4-1 | all |
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License: free
Debian package not available
Version: 5.4-1
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Molekel is an open-source multi-platform molecular visualization program.
Some of the features are:
- Different methods to speed-up rendering of molecules with support
for billboards and view-dependent level of detail techniques
- Programmable shaders; standard shaders to enhance rendering quality,
outline contours and perform sketch-like renderings are provided
- Visualization of residues (ribbon or schematic)
- Complete control over the generation of molecular surfaces (bounding
box and resolution)
- Visualization of the following surfaces:
- Orbitals
- Iso-surface from density matrix
- Iso-surface from Gaussian cube grid data
- SAS
- SES
- Van der Waals
- Animation of molecular surfaces
- Animation of vibrational modes
- Export high resolution images for 300+ DPI printing
- Export to PostScript and PDF
- Export animation
- Plane widget to visualize a scalar field: the plane can be freely
moved in 3d space and the points on the plane surface will be colored
according to the value of the scalar field: a cursor can be moved on
the plane surface to show the exact value of the field at a specific
point in space.
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tinker
Software Tools for Molecular Design
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Versions of package tinker |
Release | Version | Architectures |
VCS | 4.2-5~dev | all |
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License: free
Debian package not available
Version: 4.2-5~dev
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The TINKER molecular modeling software is a complete and general
package for molecular mechanics and dynamics, with some special
features for biopolymers. TINKER has the ability to use any of
several common parameter sets, such as Amber (ff94, ff96, ff98 and
ff99), CHARMM (19 and 27), Allinger MM (MM2-1991 and MM3-2000), OPLS
(OPLS-UA, OPLS-AA and OPLS-AA/L), Liam Dang's polarizable potentials,
and our own AMOEBA polarizable atomic multipole force
field. Parameter sets for other standard force fields such as GROMOS,
UFF, ENCAD and MM4 are under consideration for future releases.
The TINKER package includes a variety of novel algorithms such as a
new distance geometry metrization method that has greater speed and
better sampling than standard methods, Elber's reaction path methods,
several of our Potential Smoothing and Search (PSS) methods for
global optimization, an efficient potential surface scanning
procedure, a flexible implementation of atomic multipole-based
electrostatics with explicit dipole polarizability, a selection of
continuum solvation treatments including several variants of the
generalized Born (GB/SA) model, an efficient truncated Newton (TNCG)
local optimizer, surface areas and volumes with derivatives, a simple
free energy perturbation facility, normal mode analysis, minimization
in Cartesian, torsional or rigid body space, velocity Verlet
stochastic dynamics, an improved spherical energy cutoff method,
Particle Mesh Ewald summation for partial charges and regular Ewald
for polarizable multipoles, a novel reaction field treatment of long
range electrostatics, and more....
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No known packages available but some record of interest (WNPP bug)
rational protein design library
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License: LGPL
Debian package not available
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The EGAD Library is a modular, object oriented approach to rational protein
design. It is platform-independent, written in C++ and, most importantly,
free. Its raison d'etre is to serve as a tool for building protein design
applications. It can also be used as a test-bed for the comparison of
different energy functions and minimization algorithms under the same physical
model.
Citations of EGAD Library should reference the paper in the Journal of
Computational Chemistry. doi:10.1002/jcc.20727
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Evaluate the integrals in modern atomic and molecular theory
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License: GPL
Debian package not available
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Libint library is used to evaluate the traditional (electron repulsion)
and certain novel two-body matrix elements (integrals) over Cartesian
Gaussian functions used in modern atomic and molecular theory. The idea
of the library is to let computer write optimized code for computing
such integrals. There are two primary advantages to this: much less
human effort is required to write code for computing new integrals, and
code can be optimized specifically for a particular computer
architecture (e.g., vector processor).
Libint has been utilized to implement methods such as Hartree-Fock (HF)
and Kohn-Sham density functional theory (KS DFT), second-order
Moller-Plesset perturbation theory (MP2), coupled cluster singles and
doubles (CCSD) method, as well as explicitly correlated R12 methods.
The following software packages use Libint:
Improves mpqc (#409025) and psi3.
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No known packages available
openchrom
process chromatographic and mass spectrometric data
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License: EPL
Debian package not available
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OpenChrom is an open source software for chromatography based on the
Eclipse Rich Client Platform (RCP). Its focus is to handle mass
spectrometry systems (e.g. GC/MS, LC/MS, Py-GC/MS, HPLC-MS) data files
natively. OpenChrom is able to import binary and textual chromatographic
data files, such as *.D chromatograms from Agilent Technologies or
NetCDF. Moreover, it offers a nice graphical user interface and is
available for various operating systems, e.g. Windows, Linux, Solaris
and Mac OSX. A basis set of methods to detect baselines, peaks and to
integrate peaks in a chromatogram are implemented. Preprocessing steps,
e.g. to remove certain mass fragments (m/z) such as nitrogen (28) or
water (18), are supported by applying filter on the chromatogram or mass
spectrum. Extensions are welcome, as OpenChrom is open source and uses a
flexible approach, which allows others to implement their own methods,
algorithms, filters, detectors or integrators. Therefore, OpenChrom
shall be an efficiently system to process chromatographic and mass
spectrometric data using an extensible and flexible plugin approach.
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