79 packages found. Page 1 of 2.

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Name Version Votes Popularity? Description Maintainer
ambertools 20-7 2 0.00 Biomolecular simulation package (tools only) dviktor
apbs 3.0.0-2 2 0.00 Software for biomolecular electrostatics and solvation calculations dviktor
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 14 0.00 An advanced molecular editor based on Qt berquist
avogadro-git 1425272470-1 3 0.00 An advanced molecular editor based on Qt Xyne
avogadroapp 1.93.0-3 1 0.00 An advanced molecular editor a.kudelin
ball 1.4.2-4 3 0.00 Application framework in C++ for Computational Molecular Biology and Molecular Modeling. klepz
blender-plugin-molecular 1.1.1_r249.e4ef6a2-2 2 0.00 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 7.1-1 2 0.07 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 1 0.00 A tool for a wide range of molecular properties at different levels of theory a.kudelin
dseams 1.0.1-1 0 0.00 Deferred Structural Elucidation Analysis for Molecular Simulations orphan
dseams-git 1.0.0.r14.g333cc82-1 1 0.01 Deferred Structural Elucidation Analysis for Molecular Simulations orphan
emboss 6.6.0-3 18 0.00 A collection of molecular biology applications mschu
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
gamess 2020R2-2 3 0.00 The General Atomic and Molecular Electronic Structure System budgerigar
garlic 1.6-6 3 0.00 Molecular visualization program boenki
gromacs 2021-1 20 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-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
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 2020.4-1 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
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
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
kim-api 2.2.1-1 2 0.26 Online framework for reliable, reproducible and portable molecular simulations dschopf
lammps 20201029-1 8 0.00 Large-scale Atomic/Molecular Massively Parallel Simulator physkets
lammps-beta 20210210-1 1 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
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
lsdalton 2020.0-1 1 0.17 A linear-scaling HF and DFT code suitable for large molecular systems a.kudelin
luscus 0.8.1-1 0 0.00 molecular editor and viewer steabert
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 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 0.00 Visualization and analysis of molecular structures; includes AutoDockTools, Vision, AutoDock 4.2.6 and PythonMoleculeViewer (includes Python 2.7) nicman23
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
molden 6.7-1 6 0.00 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. PrinceMachiavell
molprobity-git r1013.ee5bdd4-2 0 0.00 All-atom structure validation for macromolecular crystallography joshinsilico
molsketch 0.6.0-3 1 0.00 A 2D molecular editing tool a.kudelin
namd 2.14-3 2 0.63 Scalable molecular dynamic engine dviktor
namd-multicore-cuda-bin 2.14-1 1 0.02 Parallel molecular dynamics code designed for high-performance simulation of large biomolecular systems. willemsk
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
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

79 packages found. Page 1 of 2.

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