92 packages found. Page 1 of 2.

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Name Version Votes Popularity? Description Maintainer Last Updated
ambertools 23.00-1 2 0.00 Biomolecular simulation package (tools only) yitzi 2023-06-01 14:47 (UTC)
autodock-vina 1.2.5-1 6 0.00 A tool for drug discovery, molecular docking and virtual screening mschu 2023-07-10 12:04 (UTC)
avogadro2-bin 1.99.0-2 0 0.00 An advanced molecular editor designed for cross-platform use in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas. zxp19821005 2024-03-08 07:46 (UTC)
blender-plugin-molecular 1.1.1_r249.e4ef6a2-2 2 0.00 Blender addon for advance particle physics, multithreaded. bartus 2021-01-12 18:44 (UTC)
chemkit-builder-git 6-1 0 0.00 Lightweight molecular editor built using chemkit orphan 2015-08-01 16:02 (UTC)
cp2k-bin 2024.1-1 2 0.00 A quantum chemistry and solid state physics software package for atomistic simulations of solid state, liquid, molecular, periodic, material, crystal, and biological systems. (precompiled, OpenMP) petronny 2024-01-15 07:57 (UTC)
crest-bin 2.12-1 0 0.00 A program for the automated exploration of low-energy molecular chemical space AlexBocken 2024-03-19 09:04 (UTC)
dambe 7-1 0 0.00 New and improved tools for data analysis in molecular biology and evolution malacology 2021-05-11 15:48 (UTC)
dl_poly-git r60.f2712ca-2 0 0.00 General purpose molecular dynamics simulation package IslandC0der 2022-04-28 19:41 (UTC)
dseams 1.0.1-1 0 0.00 Deferred Structural Elucidation Analysis for Molecular Simulations orphan 2020-12-02 01:33 (UTC)
dseams-git 1.0.0.r14.g333cc82-1 1 0.00 Deferred Structural Elucidation Analysis for Molecular Simulations orphan 2020-06-20 16:40 (UTC)
espressomd-git 3.4.dev.r13633.ff32b09e5-1 0 0.00 ESPResSo is a software package for performing and analyzing Molecular Dynamics simulations. orphan 2019-09-07 20:20 (UTC)
fftool-git r175.0bf8a80-1 0 0.00 Tool to build force field input files for molecular simulation IslandC0der 2022-04-17 00:19 (UTC)
gamess 2023R2-1 3 0.00 The General Atomic and Molecular Electronic Structure System a.kudelin 2024-01-27 10:08 (UTC)
garli 2.1-4 0 0.00 Phylogenetic analysis of molecular sequence data using the maximum-likelihood criterion malacology 2024-02-22 17:38 (UTC)
garlic 1.6-13 3 0.00 Molecular visualization program malacology 2023-04-04 19:03 (UTC)
gbtolib 3.0.3-2 0 0.00 A high-performance library for evaluation of molecular integrals banana-bred 2023-10-26 22:53 (UTC)
gemmi 0.6.4-3 0 0.00 Macromolecular crystallography library and utilities Athemis 2024-01-26 12:58 (UTC)
gromacs-2020-complete 2020.6-1 0 0.00 A versatile package to perform molecular dynamics, i.e. simulate the Newtonian equations of motion for systems with hundreds to millions of particles. hseara 2021-09-01 10:29 (UTC)
gromacs-4.6-complete 4.6.7-7 1 0.00 A versatile package to perform molecular dynamics, i.e. simulate the Newtonian equations of motion for systems with hundreds to millions of particles. hseara 2019-01-27 19:20 (UTC)
gromacs-plumed 2022.5-1 2 0.00 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. (Plumed patched) hseara 2023-05-19 10:08 (UTC)
iqmol 2.14-1 1 0.00 A molecular editor and visualization package with Q-Chem integration berquist 2020-03-22 17:24 (UTC)
katomic-git 24.04.70_r1148.g0bc541b-1 0 0.00 A fun and educational game built around molecular geometry IslandC0der 2024-03-01 06:38 (UTC)
kim-api 2.2.1-1 2 0.00 Online framework for reliable, reproducible and portable molecular simulations dschopf 2020-12-29 08:54 (UTC)
lammps-git 38442.b620c52-1 1 0.00 Large-scale Atomic/Molecular Massively Parallel Simulator yuhldr 2024-03-19 03:09 (UTC)
libmsym-git 0.2.3.r190.c994703-1 6 0.00 A library for handling molecular point group symmetry, with a Python interface (git version) berquist 2018-04-06 18:34 (UTC)
martinize-git v0.3.1.r8.2a50f80-1 1 0.00 Describe and apply transformation on molecular structures and topologies Ezmagon 2019-12-10 11:45 (UTC)
mega 11.0.13-3 1 0.00 Molecular Evolutionary Genetics Analysis. https://doi.org/10.1093/molbev/msy096 malacology 2023-04-04 19:30 (UTC)
mgltools-bin 2015.01.22-2 0 0.00 Visualization and analysis of molecular structures; includes AutoDockTools, Vision, AutoDock 4.2.6 and PythonMoleculeViewer (includes Python 2.7) nicman23 2018-12-15 10:34 (UTC)
mingw-w64-pteros 2.8.r125.g16923940-1 0 0.00 C++ library for molecular modeling. (mingw-w64) orphan 2020-11-14 23:55 (UTC)
mmdb2 2.0.22-1 0 0.00 A C++ toolkit for working with macromolecular coordinate files Athemis 2023-02-14 14:24 (UTC)
molecular-workbench 3.0.0-4 0 0.00 Modeling tool for designing and conducting computational experiments across science. PrinceMachiavell 2019-12-13 21:28 (UTC)
molsketch 0.8.0-1 1 0.00 A 2D molecular editing tool a.kudelin 2023-10-21 21:08 (UTC)
mopac 22.0.6-1 0 0.00 Molecular Orbital PACkage Tenshi65535 2022-12-24 02:24 (UTC)
namd 2.14-3 2 0.00 Scalable molecular dynamic engine orphan 2020-10-02 17:06 (UTC)
namd-multicore-bin 3.0b3-1 0 0.00 NAMD is a parallel molecular dynamics code designed for high-performance simulation of large biomolecular systems orphan 2023-06-19 05:32 (UTC)
namd-multicore-cuda-bin 2.14-1 1 0.00 Parallel molecular dynamics code designed for high-performance simulation of large biomolecular systems. willemsk 2021-02-10 09:03 (UTC)
openbabel-git 3.0.90.r5774.686ee22f2-1 2 0.00 A library designed to interconvert between many file formats used in molecular modeling and computational chemistry (git version, builds Python bindings) berquist 2020-03-22 18:02 (UTC)
openbabel2 2.4.1-1 0 0.00 A library designed to interconvert between many file formats used in molecular modeling and computational chemistry (libs only) orphan 2020-02-14 15:11 (UTC)
openmm 8.0.0-1 0 0.00 Toolkit for molecular simulation using high performance GPU code hseara 2023-05-17 13:53 (UTC)
packmol 1:20.3.5-1 1 0.00 Creates an initial point for molecular dynamics simulations by packing molecules in defined regions of space. IslandC0der 2022-04-17 00:48 (UTC)
phylosuite 1.2.3-2 0 0.00 an integrated and scalable desktop platform for streamlined molecular sequence data management and evolutionary phylogenetics studies. https://doi.org/10.1111/1755-0998.13096 malacology 2023-04-04 19:09 (UTC)
plumed 2.8.2-1 3 0.00 An open source plugin for free energy calculations in molecular systems which works together with some of the most popular molecular dynamics engines. hseara 2023-05-19 09:30 (UTC)
plumed-mpi 2.8.2-1 1 0.00 An open source plugin for free energy calculations in molecular systems which works together with some of the most popular molecular dynamics engines (with MPI support) Tenshi65535 2023-05-23 01:24 (UTC)
psi3-bin 3.4.0.6-3 0 0.00 An open-source program for computing molecular properties using high-accuracy, ab initio, quantum mechanical models. (Debian binary build) berquist 2023-06-24 18:49 (UTC)
pteros 2.8.r144.g2965c2b0-1 0 0.00 C++ library for molecular modeling. burning_daylight 2021-03-24 13:34 (UTC)
pymol-git r5639.ca185848f-1 1 0.00 Molecular visualization system on an Open Source foundation brisvag 2024-03-12 11:01 (UTC)
python-chemview-git 0.7.r10.g2c9768d-1 0 0.00 An interactive molecular viewer for the IPython notebook (git version) orphan 2022-07-30 18:33 (UTC)
python-mdanalysis 2.6.1-1 1 0.00 An object-oriented python toolkit to analyze molecular dynamics trajectories generated by CHARMM, Gromacs, NAMD, LAMMPS, or Amber. hseara 2023-11-17 18:28 (UTC)
python-mmtf 1.1.2-1 0 0.00 The macromolecular transmission format (MMTF) is a binary encoding of biological structures. hseara 2021-01-20 21:26 (UTC)

92 packages found. Page 1 of 2.

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