21 packages found. Page 1 of 1.

Name Version Votes Popularity? Description Maintainer Last Updated
wxmacmolplt 7.7.2-1 8 0.00 An open-source gui for preparing, submitting and visualizing input and output for the GAMESS quantum chemistry package. hseara 2022-01-07 14:37 (UTC)
votca-tools 1.4.1-1 0 0.00 Versatile Object-oriented Toolkit for Coarse-graining Applications (VOTCA) is a package intended to reduce the amount of routine work when doing systematic coarse-graining of various systems. (LIBRARY) hseara 2018-11-23 08:10 (UTC)
votca-csg 1.4.1-1 0 0.00 Versatile Object-oriented Toolkit for Coarse-graining Applications (VOTCA) is a package intended to reduce the amount of routine work when doing systematic coarse-graining of various systems. hseara 2018-11-23 09:15 (UTC)
rdkit 2022_09_3-2 7 0.00 RDKit - A collection of cheminformatics and machine-learning software written in C++ and Python. hseara 2022-12-14 16:08 (UTC)
python-msmbuilder 3.8.0-1 0 0.00 A python package which implements a series of statistical models for high-dimensional time-series hseara 2018-01-29 18:24 (UTC)
python-mmtf 1.1.2-1 0 0.00 The macromolecular transmission format (MMTF) is a binary encoding of biological structures. hseara 2021-01-20 21:26 (UTC)
python-mdtraj 1.9.7-1 4 0.12 A modern, open library for the analysis of molecular dynamics trajectories hseara 2022-01-06 12:01 (UTC)
python-mdanalysis 2.0.0-1 1 0.00 An object-oriented python toolkit to analyze molecular dynamics trajectories generated by CHARMM, Gromacs, NAMD, LAMMPS, or Amber. hseara 2021-09-07 10:42 (UTC)
python-gsd 2.5.1-1 0 0.00 GSD files store trajectories of the HOOMD-blue system state in a binary file with efficient random access to frames and allows all particle and topology properties to vary from one frame to the next. hseara 2022-01-07 15:41 (UTC)
python-griddataformats 1.0.1-1 2 0.00 The gridDataFormats package provides classes to unify reading and writing n-dimensional datasets. One can read grid data from files, make them available as a Grid object, and allows one to write out the data again. hseara 2022-10-31 08:56 (UTC)
plumed 2.8.1-1 3 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 2023-01-29 14:44 (UTC)
openmm 7.7.0-1 0 0.00 Toolkit for molecular simulation using high performance GPU code hseara 2022-01-07 14:27 (UTC)
g_lomepro 1.0.2-3 0 0.00 Local Membrane Property Analysis hseara 2019-04-02 08:04 (UTC)
gromacs-plumed 2021.3-2 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 2021-09-08 18:57 (UTC)
gromacs-charmm36 202102-1 1 0.00 CHARMM36 force field in GROMACS format. hseara 2021-08-30 11:52 (UTC)
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 2019-01-27 19:20 (UTC)
gromacs-2020-complete-charmm36 202102-1 0 0.00 CHARMM36 force field in GROMACS format. hseara 2021-09-01 10:33 (UTC)
gromacs-2020-complete 2020.6-1 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 2021-09-01 10:29 (UTC)
gromacs 2022.4-1 24 1.00 A versatile package to perform molecular dynamics, i.e. simulate the Newtonian equations of motion for systems with hundreds to millions of particles. hseara 2023-01-29 14:56 (UTC)
gausssum 3.0.2-2 4 0.00 A Program for getting results of Gaussian and GAMESS hseara 2018-03-20 20:46 (UTC)
dssp 3.1.4-1 3 0.00 Secondary structure assignment for proteins hseara 2020-03-06 17:12 (UTC)

21 packages found. Page 1 of 1.