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
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
dalton 2018.2-2 0 0.00 A tool for a wide range of molecular properties at different levels of theory a.kudelin
espressomd-git 3.4.dev.r13633.ff32b09e5-1 0 0.00 ESPResSo is a software package for performing and analyzing Molecular Dynamics simulations. Raketenjoint
garlic 1.6-6 3 0.00 Molecular visualization program boenki
gromacs-2018-complete 2018.8-3 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
hoomd-blue v2.2.2.r1.g6e386396a-1 2 0.00 A general-purpose particle simulation toolkit using GPUs with CUDA AsmundEr
iqmol 2.13b-2 0 0.00 A molecular editor and visualization package with Q-Chem integration berquist
lammps-beta 20191120-1 0 0.00 Large-scale Atomic/Molecular Massively Parallel Simulator physkets
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
megax-bin 10.0.5-1 0 0.00 Molecular Evolutionary Genetics Analysis Maverick
mgltools 1.5.6-1 3 0.00 Visualization and analysis of molecular structures; includes AutoDockTools, Vision and PythonMoleculeViewer mschu
mingw-w64-pteros 0-2 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. JoshH100
molprobity-git r1013.ee5bdd4-2 0 0.00 All-atom structure validation for macromolecular crystallography joshinsilico
molsketch 0.6.0-2 0 0.00 A 2D molecular editing tool a.kudelin
namd-multicore-cuda-bin 2.13-1 0 0.00 Parallel molecular dynamics code designed for high-performance simulation of large biomolecular systems. willemsk
openmm 7.3.1-1 0 0.00 Toolkit for molecular simulation using high performance GPU code hseara
packmol 18.169-1 0 0.00 Creates an initial point for molecular dynamics simulations by packing molecules in defined regions of space. berquist
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
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
python2-mdanalysis 0.18.0-1 3 0.00 An object-oriented python toolkit to analyze molecular dynamics trajectories generated by CHARMM, Gromacs, NAMD, LAMMPS, or Amber. hseara
python2-mdtraj 1.9.2-1 2 0.00 A modern, open library for the analysis of molecular dynamics trajectories hseara
python2-openbabel 2.4.1-5 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
yaehmop 3.1.0b2-4 0 0.00 Yet Another extended Huckel Molecular Orbital Package (YAeHMOP) lantw44
gromacs-plumed 2019.4-1 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
cistem-bin 1.0.0-1 1 0.00 User-friendly software to process cryo-EM images of macromolecular complexes orphan
plumed 2.5.3-1 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
openbabel-git 2.4.90.r5252.722b2134-1 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
fpocket-git r93.c530900-1 1 0.00 Fpocket is a very fast open source protein pocket detection algorithm based on Voronoi tessellation dviktor

76 packages found. Page 1 of 2.

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