Oliver Beckstein

alchemlyb

Last released Jun 8, 2021

the simple alchemistry library

MDAnalysisTests

Last released May 24, 2021

MDAnalysis testsuite

MDAnalysis

Last released May 24, 2021

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

alchemtest

Last released Apr 26, 2021

the simple alchemistry test set

pytng

Last released Oct 25, 2020

Minimal Cython wrapper of the TNG trajectory library

propkatraj

Last released Jul 14, 2020

obtain pKas for titreatable residues from a simulation trajectory

RotamerConvolveMD

Last released Jul 12, 2020

Analysis of spin label distances over structural ensembles

pmda

Last released Oct 14, 2019

Parallel Molecular Dynamics Analysis tools

MDAnalysisData

Last released Aug 13, 2019

MDAnalysis example data

GridDataFormats

Last released May 16, 2019

Reading and writing of data on regular grids in Python

GromacsWrapper

Last released Apr 30, 2019

A python wrapper around the Gromacs tools.

numkit

Last released Aug 9, 2018

numerical first aid kit

RecSQL

Last released Nov 10, 2015

Treat SQLite tables as recarrays