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Oliver Beckstein

Username    Oliver.Beckstein

18 projects

MDAnalysisTests

Last released

MDAnalysis testsuite

MDAnalysis

Last released

An object-oriented toolkit to analyze molecular dynamics trajectories.

alchemlyb

Last released

the simple alchemistry library

GromacsWrapper

Last released

A Python wrapper around the Gromacs tools.

numkit

Last released

numerical first aid kit

propkatraj

Last released

obtain pKas for titreatable residues from a simulation trajectory

pytng

Last released

Minimal Cython wrapper of the TNG trajectory library

pyedr

Last released

Read and manipulate Gromacs energy files

alchemtest

Last released

the simple alchemistry test set

alchemistry-flamel

Last released

A command line interface (CLI) to alchemlyb.

distopia

Last released

Fast distance calculations using explicitly vectorised SIMD

mda-xdrlib

Last released

Stand-alone XDRLIB module (from cpython 3.10.8)

GridDataFormats

Last released

Reading and writing of data on regular grids in Python

MDPOW

Last released

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

MDAnalysisData

Last released

MDAnalysis example data

RotamerConvolveMD

Last released

Analysis of spin label distances over structural ensembles

pmda

Last released

Parallel Molecular Dynamics Analysis tools

RecSQL

Last released

Treat SQLite tables as recarrays

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