79 packages found. Page 1 of 2.

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Name Version Votes Popularity? Description Maintainer
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
dseams 1.0.1-1 0 0.00 Deferred Structural Elucidation Analysis for Molecular Simulations orphan
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
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-2020-complete 2020.5-1 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
hole2-git v2.004pre.r24.ba82cfc-2 0 0.00 Analyzes the pore dimensions of ion channels Ezmagon
iboview 20150427-1 0 0.00 A program for analyzing molecular electronic structure, based on Intrinsic Atomic Orbitals (IAOs). HaoZeke
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
mingw-w64-pteros 2.8.r125.g16923940-1 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
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
openmm 7.4.2-2 0 0.00 Toolkit for molecular simulation using high performance GPU code 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 2.8.r125.g16923940-1 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-mmtf 1.1.2-1 0 0.00 The macromolecular transmission format (MMTF) is a binary encoding of biological structures. hseara
python-pdb2pqr 3.1.0-1 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
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
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
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 1.9.4a51-1 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
avogadroapp 1.93.0-3 1 0.00 An advanced molecular editor a.kudelin
cistem-bin 1.0.0-1 1 0.00 User-friendly software to process cryo-EM images of macromolecular complexes orphan
dalton 2018.2-2 1 0.00 A tool for a wide range of molecular properties at different levels of theory a.kudelin
dseams-git 1.0.0.r14.g333cc82-1 1 0.01 Deferred Structural Elucidation Analysis for Molecular Simulations orphan
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
lammps-beta 20210210-1 1 0.00 Large-scale Atomic/Molecular Massively Parallel Simulator physkets
lsdalton 2020.0-1 1 0.17 A linear-scaling HF and DFT code suitable for large molecular systems a.kudelin
martinize-git v0.3.1.r8.2a50f80-1 1 0.00 Describe and apply transformation on molecular structures and topologies Ezmagon
megax-bin 10.2.4-1 1 0.00 Molecular Evolutionary Genetics Analysis Maverick
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
molsketch 0.6.0-3 1 0.00 A 2D molecular editing tool a.kudelin
namd-multicore-cuda-bin 2.14-1 1 0.02 Parallel molecular dynamics code designed for high-performance simulation of large biomolecular systems. willemsk
packmol 20.010-1 1 0.07 Creates an initial point for molecular dynamics simulations by packing molecules in defined regions of space. 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
pymol-git r4806.c7095ec2-1 1 0.00 Molecular visualization system on an Open Source foundation brisvag
python-mdanalysis 1.0.0-2 1 0.00 An object-oriented python toolkit to analyze molecular dynamics trajectories generated by CHARMM, Gromacs, NAMD, LAMMPS, or Amber. hseara
python2-insane 1.1-1 1 0.00 Tool for constructing MARTINI coarse grained lipid bilayers in python Ezmagon
ambertools 20-7 2 0.00 Biomolecular simulation package (tools only) dviktor

79 packages found. Page 1 of 2.

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