76 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-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
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
dseams 1.0.0-1 0 0.00 Deferred Structural Elucidation Analysis for Molecular Simulations ragouel
espressomd-git 3.4.dev.r13633.ff32b09e5-1 0 0.00 ESPResSo is a software package for performing and analyzing Molecular Dynamics simulations. Raketenjoint
fpocket-git r93.c530900-1 0 0.00 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-complete 2019.6-1 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
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-plumed 2019.4-2 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
hole2-git v2.004pre.r24.ba82cfc-2 0 0.00 Analyzes the pore dimensions of ion channels Ezmagon
hoomd-blue v2.2.2.r1.g6e386396a-1 2 0.00 A general-purpose particle simulation toolkit using GPUs with CUDA AsmundEr
iqmol 2.14-1 0 0.00 A molecular editor and visualization package with Q-Chem integration berquist
lammps-git r13672.f7cbdcf99-4 0 0.00 Large-scale Atomic/Molecular Massively Parallel Simulator orphan
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
mingw-w64-pteros 2.7-2 0 0.00 C++ library for molecular modeling. (mingw-w64) burning_daylight
mmdb2 2.0.20-1 0 0.00 A C++ toolkit for working with macromolecular coordinate files Athemis
molecular-workbench 3.0.0-4 0 0.00 Modeling tool for designing and conducting computational experiments across science. PrinceMachiavell
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
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) dviktor
openmm 7.3.1-1 0 0.00 Toolkit for molecular simulation using high performance GPU code hseara
packmol 20.010-1 0 0.00 Creates an initial point for molecular dynamics simulations by packing molecules in defined regions of space. berquist
plumed 2.6.0-1 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
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 0 0.00 Molecular visualization system on an Open Source foundation dviktor
pymol-python2-git r4631.844bf876-1 0 0.00 Molecular visualization system on an Open Source foundation (Python 2 git version) dviktor
python-chemview-git 0.3.r87.c7e9150-1 0 0.00 An interactive molecular viewer for the IPython notebook (git version) berquist
python2-chemview-git 0.3.r87.c7e9150-1 0 0.00 An interactive molecular viewer for the IPython notebook (git version) berquist
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-sloppycell 1:r860.14366d3-1 0 0.00 Software environment for simulation and analysis of biomolecular networks mschu
qtltools-git 1.1.72.dd02b8e-1 0 0.00 A complete tool set for molecular QTL discovery and analysis alienzj
rasmol-gtk 2.7.5.2-2 2 0.00 A program for molecular graphics visualisation (aka openrasmol) leepesjee
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
seaview 4.7-2 10 0.00 GUI for multiple sequence alignment and molecular phylogeny boenki
smoldyn 2.58-1 0 0.00 A particle-based biochemical simulator for modeling molecular diffusion, surface interactions, and chemical reactions dilawars
tachyon-opengl 0.99b6-3 0 0.00 Parallel ray tracer (used as part of Visual Molecular Dynamics), OpenGL-enabled berquist
vmd-molfile-plugins 1.9.3-4 0 0.00 Visual Molecular Dynamics - molfile plugins dviktor
yaehmop 3.1.0b2-4 0 0.00 Yet Another extended Huckel Molecular Orbital Package (YAeHMOP) lantw44
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
python2-insane 1.1-1 1 0.00 Tool for constructing MARTINI coarse grained lipid bilayers in python Ezmagon
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
kim-api 2.1.3-3 1 0.00 Online framework for reliable, reproducible and portable molecular simulations dschopf
blender-plugin-molecular 1.1.1_r249.e4ef6a2-1 2 0.00 Blender addon for advance particle physics, multithreaded. bartus

76 packages found. Page 1 of 2.

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