Oliver Beckstein

RotamerConvolveMD

Last released on Jul 8, 2020

Analysis of spin label distances over structural ensembles

MDAnalysisTests

Last released on Jun 10, 2020

MDAnalysis testsuite

MDAnalysis

Last released on Jun 10, 2020

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

alchemlyb

Last released on Jan 16, 2020

the simple alchemistry library

pmda

Last released on Oct 14, 2019

Parallel Molecular Dynamics Analysis tools

MDAnalysisData

Last released on Aug 13, 2019

MDAnalysis example data

alchemtest

Last released on Aug 6, 2019

the simple alchemistry test set

propkatraj

Last released on May 24, 2019

obtain pKas for titreatable residues from a simulation trajectory

GridDataFormats

Last released on May 16, 2019

Reading and writing of data on regular grids in Python

GromacsWrapper

Last released on Apr 30, 2019

A python wrapper around the Gromacs tools.

numkit

Last released on Aug 9, 2018

numerical first aid kit

RecSQL

Last released on Nov 10, 2015

Treat SQLite tables as recarrays