| dssp |
2.2.1-3 |
3 |
0.57 |
Secondary structure assignment for proteins |
hseara
|
| gausssum |
3.0-1 |
3 |
0.00 |
A Program for getting results of Gaussian and GAMESS |
hseara
|
| gromacs |
2016.3-1 |
16 |
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
|
| gromacs-4.5-complete |
4.5.7-1 |
1 |
0.00 |
A versatile package to perform molecular dynamics. Last stable release of 4.5.x version series. Single and Double precision; Sources; Doxygen documentation |
hseara
|
| gromacs-4.6-complete |
4.6.7-4 |
1 |
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. |
hseara
|
| gromacs-5.0-complete |
5.0.7-3 |
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-5.0-complete-charmm36 |
201411-2 |
1 |
0.00 |
CHARMM36 force field in GROMACS format. |
hseara
|
| gromacs-5.1-complete |
5.1.4-1 |
1 |
0.02 |
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-5.1-complete-charmm36 |
201506-1 |
1 |
0.02 |
CHARMM36 force field in GROMACS format. |
hseara
|
| gromacs-charmm36 |
201506-1 |
1 |
0.10 |
CHARMM36 force field in GROMACS format. |
hseara
|
| gromacs-plumed |
2016.3-1 |
1 |
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
|
| g_lomepro |
1.0.2-2 |
0 |
0.00 |
Local Membrane Property Analysis |
hseara
|
| plumed |
2.3.1-1 |
2 |
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
|
| python-algopy |
0.5.3-1 |
0 |
0.00 |
A tool for Algorithmic Differentiation (AD) and Taylor polynomial approximations. |
hseara
|
| python-griddataformats |
0.3.3-1 |
1 |
0.42 |
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
|
| python-mdanalysis |
0.16.1-1 |
0 |
0.00 |
An object-oriented python toolkit to analyze molecular dynamics trajectories generated by CHARMM, Gromacs, NAMD, LAMMPS, or Amber. PYTHON3 CODE EXPERIMENTAL USE AT YOU OWN RISK!!! |
hseara
|
| python-mdtraj |
1.8.0-1 |
2 |
0.00 |
A modern, open library for the analysis of molecular dynamics trajectories |
hseara
|
| python-msmbuilder |
3.3.1-5 |
0 |
0.00 |
A python package which implements a series of statistical models for high-dimensional time-series |
hseara
|
| python-numdifftools |
0.9.14-1 |
1 |
0.00 |
A suite of tools written in _Python to solve automatic numerical differentiation problems in one or more variables. |
hseara
|
| python-pyzolib |
0.3.4-1 |
18 |
0.02 |
The pyzolib package provides basic functionality for the Pyzo environment. |
hseara
|
| python-scripttest |
1.3-1 |
1 |
0.00 |
A library to help you test your interactive command-line applications |
hseara
|
| python2-algopy |
0.5.3-1 |
0 |
0.00 |
A tool for Algorithmic Differentiation (AD) and Taylor polynomial approximations. |
hseara
|
| python2-espressopp |
1.9.2-1 |
0 |
0.00 |
ESPResSo++ is an extensible, flexible, fast and parallel simulation software for soft matter research. |
hseara
|
| python2-griddataformats |
0.3.3-1 |
1 |
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
|
| python2-mdanalysis |
0.16.1-2 |
3 |
0.00 |
an object-oriented python toolkit to analyze molecular dynamics trajectories generated by CHARMM, Gromacs, NAMD, LAMMPS, or Amber. |
hseara
|
| python2-mdtraj |
1.8.0-1 |
2 |
0.00 |
A modern, open library for the analysis of molecular dynamics trajectories |
hseara
|
| python2-msmbuilder |
3.3.1-5 |
0 |
0.00 |
A python package which implements a series of statistical models for high-dimensional time-series |
hseara
|
| python2-numdifftools |
0.9.14-1 |
1 |
0.00 |
A suite of tools written in _Python to solve automatic numerical differentiation problems in one or more variables. |
hseara
|
| python2-scripttest |
1.3-1 |
1 |
0.00 |
A library to help you test your interactive command-line applications |
hseara
|
| pyzo |
4.3.1-1 |
30 |
0.16 |
Pyzo is a cross-platform Python IDE focused on interactivity and introspection, which makes it very suitable for scientific computing. |
hseara
|
| votca-csg |
1.3-1 |
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
|
| votca-tools |
1.3-1 |
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
|
| wxmacmolplt |
7.7-1 |
8 |
0.00 |
An open-source gui for preparing, submitting and visualizing input and output for the GAMESS quantum chemistry package. |
hseara
|