Oliver Beckstein

MDAnalysisTests

Last released Jun 2, 2022

MDAnalysis testsuite

MDAnalysis

Last released Jun 2, 2022

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

GridDataFormats

Last released May 25, 2022

Reading and writing of data on regular grids in Python

MDPOW

Last released Jan 3, 2022

A library for computing solvation/water partitioning coefficients using molecular dynamics simulations

alchemlyb

Last released Dec 29, 2021

the simple alchemistry library

alchemtest

Last released Dec 29, 2021

the simple alchemistry test set

MDAnalysisData

Last released Oct 5, 2021

MDAnalysis example data

GromacsWrapper

Last released Sep 9, 2021

A Python wrapper around the Gromacs tools.

numkit

Last released Sep 1, 2021

numerical first aid kit

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

RecSQL

Last released Nov 10, 2015

Treat SQLite tables as recarrays