30 packages found. Page 1 of 1.

Name Version Votes Popularity? Description Maintainer
xdrawchem 1.10.2-1 1 0.08 XDrawChem is a two-dimensional molecule drawing program for Unix operating systems. It is similar in functionality to other molecule drawing programs such as ChemDraw (TM, CambridgeSoft). 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
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
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
pyzo 4.5.1-1 33 0.46 Pyzo is a cross-platform Python IDE focused on interactivity and introspection, which makes it very suitable for scientific computing. hseara
python2-msmbuilder 3.8.0-1 0 0.00 A python package which implements a series of statistical models for high-dimensional time-series hseara
python2-mdtraj 1.9.0-1 2 0.00 A modern, open library for the analysis of molecular dynamics trajectories hseara
python2-mdanalysis 0.17.0-1 3 0.00 An object-oriented python toolkit to analyze molecular dynamics trajectories generated by CHARMM, Gromacs, NAMD, LAMMPS, or Amber. 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-espressopp 1.9.4.1-1 0 0.00 ESPResSo++ is an extensible, flexible, fast and parallel simulation software for soft matter research. hseara
python-pyzolib 0.3.4-1 19 0.01 The pyzolib package provides basic functionality for the Pyzo environment. hseara
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
python-mdtraj 1.9.0-1 2 0.00 A modern, open library for the analysis of molecular dynamics trajectories hseara
python-mdanalysis 0.17.0-1 0 0.00 An object-oriented python toolkit to analyze molecular dynamics trajectories generated by CHARMM, Gromacs, NAMD, LAMMPS, or Amber. hseara
python-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
plumed 2.4.1-1 4 0.16 An open source plugin for free energy calculations in molecular systems which works together with some of the most popular molecular dynamics engines. hseara
openmm 7.2.1-1 1 0.00 Toolkit for molecular simulation using high performance GPU code hseara
g_lomepro 1.0.2-2 0 0.00 Local Membrane Property Analysis hseara
gromacs-plumed 2016.4-3 2 0.04 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
gromacs-charmm36 201707-1 1 0.00 CHARMM36 force field in GROMACS format. hseara
gromacs-5.1-complete-charmm36 201707-1 1 0.00 CHARMM36 force field in GROMACS format. hseara
gromacs-5.1-complete 5.1.5-1 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-5.0-complete 5.0.7-6 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-4.6-complete 4.6.7-5 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-2016-complete-charmm36 201707-1 0 0.00 CHARMM36 force field in GROMACS format. hseara
gromacs-2016-complete 2016.5-1 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
gromacs 2018.1-1 16 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
gausssum 3.0.2-2 4 0.16 A Program for getting results of Gaussian and GAMESS hseara
dssp 3.0.0-3 3 0.00 Secondary structure assignment for proteins hseara

30 packages found. Page 1 of 1.