67 packages found. Page 1 of 2.

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Name Version Votes Popularity? Description Maintainer
autodock-vina 1.1.2-2 6 0.00 A tool for drug discovery, molecular docking and virtual screening mschu
avogadro 1.2.0-6 13 0.13 An advanced molecular editor based on Qt berquist
avogadro-git 1425272470-1 3 0.00 An advanced molecular editor based on Qt Xyne
ball 1.4.2-4 3 0.00 Application framework in C++ for Computational Molecular Biology and Molecular Modeling. klepz
blender-plugin-molecular 1.03_r193.7f8282e-2 2 0.37 Blender addon for advance particle physics, multithreaded. bartus
chemkit-builder-git 6-1 0 0.00 Lightweight molecular editor built using chemkit berquist
chemkit-git 1101-1 0 0.00 An open source software library for cheminformatics, molecular modeling and molecular visualization berquist
cistem-bin 1.0.0-1 1 0.00 User-friendly software to process cryo-EM images of macromolecular complexes orphan
cp2k-bin 6.1-1 1 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) berquist
cytoscape 3.7.1-1 10 0.02 A software for visualizing molecular interaction networks and integration with gene expression profiles and other state data. lukaszimmermann
emboss 6.6.0-2 17 0.06 A collection of molecular biology applications mschu
fpocket-git r84.d9012c1-1 1 0.01 Fpocket is a very fast open source protein pocket detection algorithm based on Voronoi tessellation dviktor
garlic 1.6-6 3 0.00 Molecular visualization program boenki
gromacs 2019.2-1 18 0.17 A versatile package to perform molecular dynamics, i.e. simulate the Newtonian equations of motion for systems with hundreds to millions of particles. hseara
gromacs-2016-complete 2016.6-3 1 0.19 A versatile package to perform molecular dynamics, i.e. simulate the Newtonian equations of motion for systems with hundreds to millions of particles. hseara
gromacs-2018-complete 2018.6-3 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
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
gromacs-5.0-complete 5.0.7-7 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
gromacs-5.1-complete 5.1.5-2 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
gromacs-plumed 2018.6-2 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
hoomd-blue v2.2.2.r1.g6e386396a-1 2 0.00 A general-purpose particle simulation toolkit using GPUs with CUDA AsmundEr
iqmol 2.11.0-1 0 0.00 A molecular editor and visualization package with Q-Chem integration berquist
kim-api 2.0.2-1 1 0.32 Online framework for reliable, reproducible and portable molecular simulations dschopf
lammps 20181212-3 6 0.00 Large-scale Atomic/Molecular Massively Parallel Simulator physkets
lammps-beta 20190329-2 0 0.00 Large-scale Atomic/Molecular Massively Parallel Simulator physkets
lammps-git r13672.f7cbdcf99-2 0 0.00 Large-scale Atomic/Molecular Massively Parallel Simulator physkets
libint2 2.3.0-2 1 0.00 A high-performance library for evaluation of molecular integrals of many-body operators over Gaussian functions aoleynichenko
libmsym-git 0.2.3.r190.c994703-1 5 0.21 A library for handling molecular point group symmetry, with a Python interface (git version) berquist
luscus 0.8.1-1 0 0.00 molecular editor and viewer steabert
mgltools 1.5.6-1 3 0.00 Visualization and analysis of molecular structures; includes AutoDockTools, Vision and PythonMoleculeViewer mschu
mgltools-bin 2015.01.22-2 1 0.07 Visualization and analysis of molecular structures; includes AutoDockTools, Vision, AutoDock 4.2.6 and PythonMoleculeViewer (includes Python 2.7) nicman23
mingw-w64-pteros 0-2 0 0.00 C++ library for molecular modeling. (mingw-w64) burning_daylight
mmdb2 2.0.19-1 0 0.00 A C++ toolkit for working with macromolecular coordinate files Athemis
molden 5.9.2-1 5 0.20 A program for molecular and electronic structure visualization dan.maftei
molecular-workbench 3.0.0-4 0 0.00 Modeling tool for designing and conducting computational experiments across science. JoshH100
molprobity-git r1013.ee5bdd4-2 0 0.00 All-atom structure validation for macromolecular crystallography joshinsilico
namd-multicore-cuda-bin 2.13-1 0 0.00 Parallel molecular dynamics code designed for high-performance simulation of large biomolecular systems. willemsk
openbabel-git 2.4.90.r5252.722b2134-1 3 0.01 A library designed to interconvert between many file formats used in molecular modeling and computational chemistry (git version, builds Python bindings) berquist
openmm 7.3.1-1 0 0.00 Toolkit for molecular simulation using high performance GPU code hseara
packmol 16.320-2 0 0.00 Creates an initial point for molecular dynamics simulations by packing molecules in defined regions of space. berquist
plumed 2.5.1-3 4 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
plumed-mpi 2.5.1-2 1 0.21 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) dviktor
psi3-bin 3.4.0.6-2 0 0.00 An open-source program for computing molecular properties using high-accuracy, ab initio, quantum mechanical models. (Debian binary build) berquist
pteros 2.7-1 0 0.00 C++ library for molecular modeling. burning_daylight
pymol-python2 2.3.0-1 1 0.75 Molecular visualization system on an Open Source foundation dviktor
pymol2 2.1.1-1 2 0.00 Molecular visualization system on an Open Source foundation with modern PyQt interface. Includes Python 2 & 3 Bindings. invik
python-chemview-git 0.3.r87.c7e9150-1 0 0.00 An interactive molecular viewer for the IPython notebook (git version) berquist
python-mdanalysis 0.18.0-1 0 0.00 An object-oriented python toolkit to analyze molecular dynamics trajectories generated by CHARMM, Gromacs, NAMD, LAMMPS, or Amber. hseara
python-mdtraj 1.9.2-1 2 0.00 A modern, open library for the analysis of molecular dynamics trajectories hseara
python2-chemview-git 0.3.r87.c7e9150-1 0 0.00 An interactive molecular viewer for the IPython notebook (git version) berquist

67 packages found. Page 1 of 2.

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