Oliver Beckstein

MDAnalysisData

Last released on Nov 11, 2018

MDAnalysis example data

MDAnalysisTests

Last released on Nov 6, 2018

MDAnalysis testsuite

MDAnalysis

Last released on Nov 6, 2018

An object-oriented toolkit to analyze molecular dynamics trajectories generated by CHARMM, Gromacs, NAMD, LAMMPS, or Amber.

pmda

Last released on Nov 2, 2018

Parallel Molecular Dynamics Analysis tools

GromacsWrapper

Last released on Aug 9, 2018

A python wrapper around the Gromacs tools.

numkit

Last released on Aug 9, 2018

numerical first aid kit

GridDataFormats

Last released on Jan 17, 2018

Reading and writing of data on regular grids in Python

propkatraj

Last released on Apr 18, 2017

obtain pKas for titreatable residues from a simulation trajectory

RotamerConvolveMD

Last released on May 25, 2016

Analysis of spin label distances over structural ensembles

RecSQL

Last released on Nov 10, 2015

Treat SQLite tables as recarrays