79 packages found. Page 1 of 2.

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Name Version Votes Popularity? Description Maintainer
yaehmop 3.1.0b2-4 0 0.00 Yet Another extended Huckel Molecular Orbital Package (YAeHMOP) lantw44
xcrysden 1.6.2-2 5 0.00 crystalline and molecular structure visualisation program specter119
vmd-src 1.9.4a51-3 3 0.03 Visual Molecular Dynamics a.kudelin
vmd-molfile-plugins 1.9.4a48-1 0 0.00 Visual Molecular Dynamics - molfile plugins dviktor
vmd 1.9.4a38-3 19 0.00 Visual Molecular Dynamics berquist
ucsf-chimera 1.14-1 15 0.00 Extensible molecular modeling system Athemis
tachyon-opengl 0.99b6-3 0 0.00 Parallel ray tracer (used as part of Visual Molecular Dynamics), OpenGL-enabled berquist
snapgene 5.0.7-1 3 0.03 Software for plasmid mapping, primer design, and restriction site analysis Ezmagon
smoldyn 2.58-1 0 0.00 A particle-based biochemical simulator for modeling molecular diffusion, surface interactions, and chemical reactions dilawars
seaview 4.7-2 10 0.00 GUI for multiple sequence alignment and molecular phylogeny boenki
scipion-git v1.0.1.r12.1dfd3db7fa-1 0 0.00 An integrative software platform used to obtain 3D models of macromolecular complexes using Electron Microscopy (3DEM) joshinsilico
rasmol-gtk 2.7.5.2-2 2 0.00 A program for molecular graphics visualisation (aka openrasmol) leepesjee
qtltools-git 1.1.72.dd02b8e-1 0 0.00 A complete tool set for molecular QTL discovery and analysis alienzj
python2-sloppycell 1:r860.14366d3-1 0 0.00 Software environment for simulation and analysis of biomolecular networks mschu
python2-openbabel 3.0.0-1 0 0.00 A library designed to interconvert between many file formats used in molecular modeling and computational chemistry: Python2 bindings awacha
python2-insane 1.1-1 1 0.00 Tool for constructing MARTINI coarse grained lipid bilayers in python Ezmagon
python2-chemview-git 0.3.r87.c7e9150-1 0 0.00 An interactive molecular viewer for the IPython notebook (git version) berquist
python-pdb2pqr 3.0.1-3 0 0.00 Automates many of the common tasks of preparing structures for continuum solvation calculations as well as many other types of biomolecular structure modeling, analysis, and simulation. dviktor
python-mmtf 1.1.2-1 0 0.00 The macromolecular transmission format (MMTF) is a binary encoding of biological structures. hseara
python-mdtraj 1.9.5-1 3 0.00 A modern, open library for the analysis of molecular dynamics trajectories hseara
python-mdanalysis 1.0.0-1 1 0.00 An object-oriented python toolkit to analyze molecular dynamics trajectories generated by CHARMM, Gromacs, NAMD, LAMMPS, or Amber. hseara
python-chemview-git 0.3.r87.c7e9150-1 0 0.00 An interactive molecular viewer for the IPython notebook (git version) berquist
pymol-git r4806.c7095ec2-1 1 0.00 Molecular visualization system on an Open Source foundation brisvag
pteros 2.8.r125.g16923940-1 0 0.00 C++ library for molecular modeling. burning_daylight
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
plumed-mpi 2.6.2-1 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) dviktor
plumed 2.6.2-1 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
packmol 20.010-1 1 0.15 Creates an initial point for molecular dynamics simulations by packing molecules in defined regions of space. berquist
openmm 7.4.2-2 0 0.00 Toolkit for molecular simulation using high performance GPU code hseara
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
openbabel-git 3.0.90.r5774.686ee22f2-1 3 0.00 A library designed to interconvert between many file formats used in molecular modeling and computational chemistry (git version, builds Python bindings) berquist
namd-multicore-cuda-bin 2.13-1 1 0.05 Parallel molecular dynamics code designed for high-performance simulation of large biomolecular systems. willemsk
namd 2.14-3 1 0.00 Scalable molecular dynamic engine dviktor
molsketch 0.6.0-3 1 0.00 A 2D molecular editing tool a.kudelin
molprobity-git r1013.ee5bdd4-2 0 0.00 All-atom structure validation for macromolecular crystallography joshinsilico
molecular-workbench 3.0.0-4 0 0.00 Modeling tool for designing and conducting computational experiments across science. PrinceMachiavell
molden 6.5-1 6 0.01 A program for molecular and electronic structure visualization dan.maftei
mmdb2 2.0.20-1 0 0.00 A C++ toolkit for working with macromolecular coordinate files Athemis
mingw-w64-pteros 2.8.r125.g16923940-1 0 0.00 C++ library for molecular modeling. (mingw-w64) burning_daylight
mgltools-bin 2015.01.22-2 1 0.00 Visualization and analysis of molecular structures; includes AutoDockTools, Vision, AutoDock 4.2.6 and PythonMoleculeViewer (includes Python 2.7) nicman23
mgltools 1.5.6-1 3 0.00 Visualization and analysis of molecular structures; includes AutoDockTools, Vision and PythonMoleculeViewer mschu
megax-bin 10.1.8-1 1 0.00 Molecular Evolutionary Genetics Analysis Maverick
martinize-git v0.3.1.r8.2a50f80-1 1 0.00 Describe and apply transformation on molecular structures and topologies Ezmagon
luscus 0.8.1-1 0 0.00 molecular editor and viewer steabert
lsdalton 2020.0-1 1 0.37 A linear-scaling HF and DFT code suitable for large molecular systems a.kudelin
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
lammps-git r13672.f7cbdcf99-4 0 0.00 Large-scale Atomic/Molecular Massively Parallel Simulator orphan
lammps-beta 20201029-1 1 0.00 Large-scale Atomic/Molecular Massively Parallel Simulator physkets
lammps 20201029-1 8 0.00 Large-scale Atomic/Molecular Massively Parallel Simulator physkets
kim-api 2.2.1-1 2 0.58 Online framework for reliable, reproducible and portable molecular simulations dschopf

79 packages found. Page 1 of 2.

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