|
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 |
0.14
|
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 |
1.15
|
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) |