9 projects
pmda
Parallel Molecular Dynamics Analysis tools
numkit
numerical first aid kit
MDAnalysis
An object-oriented toolkit to analyze molecular dynamics trajectories generated by CHARMM, Gromacs, NAMD, LAMMPS, or Amber.
MDAnalysisTests
MDAnalysis http://mdanalysis.org testsuite
GridDataFormats
Reading and writing of data on regular grids in Python
propkatraj
obtain pKas for titreatable residues from a simulation trajectory
GromacsWrapper
A python wrapper around the gromacs tools.
RotamerConvolveMD
Analysis of spin label distances over structural ensembles
RecSQL
Treat SQLite tables as recarrays
