DebiChem Project
Summary
Molecular Dynamics
DebiChem Molecular Dynamics

This metapackage will install Molecular Dynamics packages which might be useful for chemists.

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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 DebiChem to you, or if you have prepared an unofficial Debian package, please do not hesitate to send a description of that project to the DebiChem mailing list

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DebiChem Molecular Dynamics packages

Official Debian packages with high relevance

adun.app
??? missing short description for package adun.app :-(
Versions of package adun.app
ReleaseVersionArchitectures
bullseye0.81-14amd64,arm64,armhf,i386
bookworm0.81-14amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x
trixie0.81-15amd64,arm64,armel,armhf,i386,ppc64el,riscv64,s390x
forky0.81-15amd64,arm64,armhf,i386,ppc64el,riscv64,s390x
sid0.81-15amd64,arm64,armhf,i386,loong64,ppc64el,riscv64,s390x
Debtags of package adun.app:
fieldbiology, biology:structural
interfacex11
roleprogram
scopeapplication
suitegnustep
uitoolkitgnustep
useanalysing, organizing, viewing
works-with3dmodel, db
x11application
Popcon: 7 users (2 upd.)*
Versions and Archs
 License: DFSG free
Git
Please cite: Michael A. Johnston, Ignacio Fdez. Galván and Jordi Villà-Freixa: Framework-based design of a new all-purpose molecular simulation application: The Adun simulator. (PubMed) J. Comp. Chem. 26(15):1647-1659 (2005)
Screenshots of package adun.app
cp2k
??? missing short description for package cp2k :-(
Versions of package cp2k
ReleaseVersionArchitectures
bullseye8.1-9amd64,arm64,armhf,i386
sid2025.2-3amd64,arm64,loong64,ppc64el,riscv64
forky2025.2-3amd64,arm64,ppc64el,riscv64
trixie2025.1-1.1amd64,arm64,ppc64el,riscv64,s390x
bookworm2023.1-2amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x
upstream2026.1
Popcon: 11 users (3 upd.)*
Newer upstream!
 License: DFSG free
Git
Please cite: CP2K version 2.6.1, the CP2K developers group: http://www.cp2k.org. (2015)
cpptraj
??? missing short description for package cpptraj :-(
Versions of package cpptraj
ReleaseVersionArchitectures
forky5.1.0+dfsg-5amd64
sid5.1.0+dfsg-5amd64
trixie5.1.0+dfsg-4amd64
upstream7.00.0
Popcon: 1 users (0 upd.)*
Newer upstream!
 License: DFSG free
Git
gromacs
??? missing short description for package gromacs :-(
Versions of package gromacs
ReleaseVersionArchitectures
forky2026.1-1amd64,arm64,ppc64el,riscv64,s390x
trixie2025.2-1amd64,arm64,ppc64el,riscv64,s390x
bullseye2020.6-2amd64,arm64,armhf,i386
bookworm2022.5-2amd64,arm64,mips64el,ppc64el,s390x
sid2026.2-2amd64,arm64,loong64,ppc64el,riscv64,s390x
Debtags of package gromacs:
fieldbiology, biology:structural, chemistry
interfacecommandline, x11
roleprogram
uitoolkitxlib
x11application
Popcon: 23 users (56 upd.)*
Versions and Archs
 License: DFSG free
Git
Please cite: Berk Hess, Carsten Kutzner, David van der Spoel and Erik Lindahl: GROMACS 4: Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular Simulation. (eprint) J. Chem. Theory Comput. 4(3):435-447 (2008)
Registry entries: Bio.tools  SciCrunch  Bioconda 
lammps
??? missing short description for package lammps :-(
Versions of package lammps
ReleaseVersionArchitectures
sid20260211+dfsg1-1amd64,arm64,armhf,i386,loong64,ppc64el,riscv64,s390x
bullseye20210122~gita77bb+ds1-2amd64,arm64,armhf,i386
bookworm20220106.git7586adbb6a+ds1-2amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x
trixie20250204+dfsg.1-2amd64,arm64,armel,armhf,i386,ppc64el,riscv64,s390x
forky20260211+dfsg1-1amd64,arm64,armhf,i386,ppc64el,riscv64,s390x
upstream20260330
Popcon: 30 users (107 upd.)*
Newer upstream!
 License: DFSG free
Git
Screenshots of package lammps
nwchem
??? missing short description for package nwchem :-(
Versions of package nwchem
ReleaseVersionArchitectures
trixie7.2.3-10all
sid7.3.1-1all
bullseye7.0.2-1amd64,arm64,armhf,i386
bookworm7.0.2-4all
forky7.3.1-1all
Debtags of package nwchem:
fieldchemistry
roleprogram
Popcon: 2 users (0 upd.)*
Versions and Archs
 License: DFSG free
Git
Please cite: M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, E. Apra, T.L. Windus and W.A. de Jong: NWChem: a comprehensive and scalable open-source solution for large scale molecular simulations. Comput. Phys. Commun. 181(9):1477-1489 (2010)
Screenshots of package nwchem
python3-parmed
??? missing short description for package python3-parmed :-(
Versions of package python3-parmed
ReleaseVersionArchitectures
bookworm3.4.3+dfsg-1amd64,arm64,ppc64el
forky4.3.1+dfsg-1amd64,arm64,ppc64el
trixie4.3.0+dfsg-2amd64,arm64,ppc64el
sid4.3.1+dfsg-1amd64,arm64,ppc64el
Popcon: 2 users (0 upd.)*
Versions and Archs
 License: DFSG free
Git
python3-prody
??? missing short description for package python3-prody :-(
Versions of package python3-prody
ReleaseVersionArchitectures
sid2.6.1+dfsg-1amd64,i386,ppc64el,riscv64
sid2.4.1+dfsg-2arm64,armhf
bookworm2.3.1+dfsg-3+deb12u2amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el
Popcon: users ( upd.)*
Versions and Archs
 License: DFSG free
Git
votca
??? missing short description for package votca :-(
Versions of package votca
ReleaseVersionArchitectures
bookworm2022.1-1amd64,arm64,mips64el,ppc64el,s390x
trixie2024.2-4amd64,arm64,ppc64el,riscv64,s390x
forky2026-2amd64,arm64,loong64,ppc64el,riscv64,s390x
sid2026-2amd64,arm64,loong64,ppc64el,riscv64,s390x
Popcon: 2 users (1 upd.)*
Versions and Archs
 License: DFSG free
Git
Please cite: Victor Ruehle, Christoph Junghans, Alexander Lukyanov, Kurt Kremer and Denis Andrienko: Versatile object-oriented toolkit for coarse-graining applications. J. Chem. Theo. Comp. 5:3211-3223 (2009)

Packaging has started and developers might try the packaging code in VCS

dl-poly-classic
General purpose molecular dynamics simulation package
Versions of package dl-poly-classic
ReleaseVersionArchitectures
VCS1.10+dfsg-1all
Versions and Archs
 License: BSD-3-Clause
Debian package not available
Git
Version: 1.10+dfsg-1

DL_POLY Classic is a general purpose (parallel and serial) molecular dynamics simulation package.
*Popularitycontest results: number of people who use this package regularly (number of people who upgraded this package recently) out of 284384