Oliver Beckstein

MDAnalysisTests

Last released May 27, 2023

MDAnalysis testsuite

MDAnalysis

Last released May 27, 2023

An object-oriented toolkit to analyze molecular dynamics trajectories.

alchemlyb

Last released Apr 7, 2023

the simple alchemistry library

GromacsWrapper

Last released Mar 13, 2023

A Python wrapper around the Gromacs tools.

numkit

Last released Mar 13, 2023

numerical first aid kit

propkatraj

Last released Feb 16, 2023

obtain pKas for titreatable residues from a simulation trajectory

pytng

Last released Dec 20, 2022

Minimal Cython wrapper of the TNG trajectory library

pyedr

Last released Dec 15, 2022

Read and manipulate Gromacs energy files

alchemtest

Last released Dec 10, 2022

the simple alchemistry test set

alchemistry-flamel

Last released Dec 6, 2022

A command line interface (CLI) to alchemlyb.

distopia

Last released Nov 9, 2022

Fast distance calculations using explicitly vectorised SIMD

mda-xdrlib

Last released Oct 25, 2022

Stand-alone XDRLIB module (from cpython 3.10.8)

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

MDAnalysisData

Last released Oct 5, 2021

MDAnalysis example data

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