| kim-api |
2.2.1-1 |
2 |
0.58 |
Online framework for reliable, reproducible and portable molecular simulations |
dschopf
|
| lsdalton |
2020.0-1 |
1 |
0.37 |
A linear-scaling HF and DFT code suitable for large molecular systems |
a.kudelin
|
| cp2k-bin |
7.1-1 |
2 |
0.16 |
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
|
| packmol |
20.010-1 |
1 |
0.15 |
Creates an initial point for molecular dynamics simulations by packing molecules in defined regions of space. |
berquist
|
| namd-multicore-cuda-bin |
2.13-1 |
1 |
0.05 |
Parallel molecular dynamics code designed for high-performance simulation of large biomolecular systems. |
willemsk
|
| vmd-src |
1.9.4a51-3 |
3 |
0.03 |
Visual Molecular Dynamics |
a.kudelin
|
| snapgene |
5.0.7-1 |
3 |
0.03 |
Software for plasmid mapping, primer design, and restriction site analysis |
Ezmagon
|
| dseams-git |
1.0.0.r14.g333cc82-1 |
1 |
0.01 |
Deferred Structural Elucidation Analysis for Molecular Simulations |
ragouel
|
| molden |
6.5-1 |
6 |
0.01 |
A program for molecular and electronic structure visualization |
dan.maftei
|
| avogadro |
1.2.0-6 |
14 |
0.01 |
An advanced molecular editor based on Qt |
berquist
|
| gamess |
2020R2-2 |
3 |
0.01 |
The General Atomic and Molecular Electronic Structure System |
budgerigar
|
| megax-bin |
10.1.8-1 |
1 |
0.00 |
Molecular Evolutionary Genetics Analysis |
Maverick
|
| ambertools |
20-7 |
2 |
0.00 |
Biomolecular simulation package (tools only) |
dviktor
|
| vmd |
1.9.4a38-3 |
19 |
0.00 |
Visual Molecular Dynamics |
berquist
|
| apbs |
3.0.0-2 |
2 |
0.00 |
Software for biomolecular electrostatics and solvation calculations |
dviktor
|
| avogadroapp |
1.93.0-3 |
1 |
0.00 |
An advanced molecular editor |
a.kudelin
|
| lammps-beta |
20201029-1 |
1 |
0.00 |
Large-scale Atomic/Molecular Massively Parallel Simulator |
physkets
|
| python-mdtraj |
1.9.5-1 |
3 |
0.00 |
A modern, open library for the analysis of molecular dynamics trajectories |
hseara
|
| 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
|
| lammps |
20201029-1 |
8 |
0.00 |
Large-scale Atomic/Molecular Massively Parallel Simulator |
physkets
|
| ucsf-chimera |
1.14-1 |
15 |
0.00 |
Extensible molecular modeling system |
Athemis
|
| python-mdanalysis |
1.0.0-1 |
1 |
0.00 |
An object-oriented python toolkit to analyze molecular dynamics trajectories generated by CHARMM, Gromacs, NAMD, LAMMPS, or Amber. |
hseara
|
| 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
|
| gromacs |
2020.5-1 |
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
|
| namd |
2.14-3 |
1 |
0.00 |
Scalable molecular dynamic engine |
dviktor
|
| molsketch |
0.6.0-3 |
1 |
0.00 |
A 2D molecular editing tool |
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
|
| xcrysden |
1.6.2-2 |
5 |
0.00 |
crystalline and molecular structure visualisation program |
specter119
|
| emboss |
6.6.0-3 |
18 |
0.00 |
A collection of molecular biology applications |
mschu
|
| pymol-git |
r4806.c7095ec2-1 |
1 |
0.00 |
Molecular visualization system on an Open Source foundation |
brisvag
|
| cytoscape |
3.7.1-1 |
11 |
0.00 |
A software for visualizing molecular interaction networks and integration with gene expression profiles and other state data. |
lukaszimmermann
|
| martinize-git |
v0.3.1.r8.2a50f80-1 |
1 |
0.00 |
Describe and apply transformation on molecular structures and topologies |
Ezmagon
|
| blender-plugin-molecular |
1.1.1_r249.e4ef6a2-2 |
2 |
0.00 |
Blender addon for advance particle physics, multithreaded. |
bartus
|
| yaehmop |
3.1.0b2-4 |
0 |
0.00 |
Yet Another extended Huckel Molecular Orbital Package (YAeHMOP) |
lantw44
|
| vmd-molfile-plugins |
1.9.4a48-1 |
0 |
0.00 |
Visual Molecular Dynamics - molfile plugins |
dviktor
|
| tachyon-opengl |
0.99b6-3 |
0 |
0.00 |
Parallel ray tracer (used as part of Visual Molecular Dynamics), OpenGL-enabled |
berquist
|
| smoldyn |
2.58-1 |
0 |
0.00 |
A particle-based biochemical simulator for modeling molecular diffusion, surface interactions, and chemical reactions |
dilawars
|
| seaview |
4.7-2 |
10 |
0.00 |
GUI for multiple sequence alignment and molecular phylogeny |
boenki
|
| 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
|
| rasmol-gtk |
2.7.5.2-2 |
2 |
0.00 |
A program for molecular graphics visualisation (aka openrasmol) |
leepesjee
|
| qtltools-git |
1.1.72.dd02b8e-1 |
0 |
0.00 |
A complete tool set for molecular QTL discovery and analysis |
alienzj
|
| python2-sloppycell |
1:r860.14366d3-1 |
0 |
0.00 |
Software environment for simulation and analysis of biomolecular networks |
mschu
|
| 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-insane |
1.1-1 |
1 |
0.00 |
Tool for constructing MARTINI coarse grained lipid bilayers in python |
Ezmagon
|
| python2-chemview-git |
0.3.r87.c7e9150-1 |
0 |
0.00 |
An interactive molecular viewer for the IPython notebook (git version) |
berquist
|
| python-pdb2pqr |
3.0.1-3 |
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
|
| python-mmtf |
1.1.2-1 |
0 |
0.00 |
The macromolecular transmission format (MMTF) is a binary encoding of biological structures. |
hseara
|
| python-chemview-git |
0.3.r87.c7e9150-1 |
0 |
0.00 |
An interactive molecular viewer for the IPython notebook (git version) |
berquist
|
| pteros |
2.8.r125.g16923940-1 |
0 |
0.00 |
C++ library for molecular modeling. |
burning_daylight
|
| 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
|