79 packages found. Page 1 of 2.

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Name Version Votes Popularity? Description Maintainer
cistem-bin 1.0.0-1 1 0.00 User-friendly software to process cryo-EM images of macromolecular complexes orphan
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
lammps-git r13672.f7cbdcf99-4 0 0.00 Large-scale Atomic/Molecular Massively Parallel Simulator orphan
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
avogadroapp 1.93.0-3 1 0.00 An advanced molecular editor a.kudelin
dalton 2018.2-2 1 0.00 A tool for a wide range of molecular properties at different levels of theory a.kudelin
lsdalton 2020.0-1 1 0.17 A linear-scaling HF and DFT code suitable for large molecular systems a.kudelin
molsketch 0.6.0-3 1 0.00 A 2D molecular editing tool a.kudelin
vmd-src 1.9.4a51-3 3 0.02 Visual Molecular Dynamics a.kudelin
qtltools-git 1.1.72.dd02b8e-1 0 0.00 A complete tool set for molecular QTL discovery and analysis alienzj
hoomd-blue v2.2.2.r1.g6e386396a-1 2 0.00 A general-purpose particle simulation toolkit using GPUs with CUDA AsmundEr
mmdb2 2.0.20-1 0 0.00 A C++ toolkit for working with macromolecular coordinate files Athemis
ucsf-chimera 1.14-1 15 0.00 Extensible molecular modeling system Athemis
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
blender-plugin-molecular 1.1.1_r249.e4ef6a2-2 2 0.00 Blender addon for advance particle physics, multithreaded. bartus
avogadro 1.2.0-6 14 0.00 An advanced molecular editor based on Qt berquist
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 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
iqmol 2.14-1 0 0.00 A molecular editor and visualization package with Q-Chem integration berquist
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
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
packmol 20.010-1 1 0.07 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
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
tachyon-opengl 0.99b6-3 0 0.00 Parallel ray tracer (used as part of Visual Molecular Dynamics), OpenGL-enabled berquist
vmd 1.9.4a38-3 19 0.00 Visual Molecular Dynamics berquist
garlic 1.6-6 3 0.00 Molecular visualization program boenki
seaview 4.7-2 10 0.00 GUI for multiple sequence alignment and molecular phylogeny boenki
pymol-git r4806.c7095ec2-1 1 0.00 Molecular visualization system on an Open Source foundation brisvag
gamess 2020R2-2 3 0.00 The General Atomic and Molecular Electronic Structure System budgerigar
mingw-w64-pteros 2.8.r125.g16923940-1 0 0.00 C++ library for molecular modeling. (mingw-w64) burning_daylight
pteros 2.8.r125.g16923940-1 0 0.00 C++ library for molecular modeling. burning_daylight
molden 6.7-1 6 0.00 A program for molecular and electronic structure visualization dan.maftei
smoldyn 2.58-1 0 0.00 A particle-based biochemical simulator for modeling molecular diffusion, surface interactions, and chemical reactions dilawars
kim-api 2.2.1-1 2 0.27 Online framework for reliable, reproducible and portable molecular simulations dschopf
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
fpocket-git r93.c530900-1 0 0.00 Fpocket is a very fast open source protein pocket detection algorithm based on Voronoi tessellation dviktor
namd 2.14-3 2 0.64 Scalable molecular dynamic engine dviktor
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
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
vmd-molfile-plugins 1.9.4a51-1 0 0.00 Visual Molecular Dynamics - molfile plugins dviktor
hole2-git v2.004pre.r24.ba82cfc-2 0 0.00 Analyzes the pore dimensions of ion channels Ezmagon
martinize-git v0.3.1.r8.2a50f80-1 1 0.00 Describe and apply transformation on molecular structures and topologies Ezmagon
python2-insane 1.1-1 1 0.00 Tool for constructing MARTINI coarse grained lipid bilayers in python Ezmagon
snapgene 5.0.7-1 3 0.01 Software for plasmid mapping, primer design, and restriction site analysis Ezmagon
iboview 20150427-1 0 0.00 A program for analyzing molecular electronic structure, based on Intrinsic Atomic Orbitals (IAOs). HaoZeke

79 packages found. Page 1 of 2.

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