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Oliver Beckstein

Username    Oliver.Beckstein

25 projects

pytng

Last released

Minimal Cython wrapper of the TNG trajectory library

GromacsWrapper

Last released

A Python wrapper around the GROMACS tools.

numkit

Last released

numerical first aid kit

alchemlyb

Last released

the simple alchemistry library

kda

Last released

Kinetic Diagram Analysis tools

waterdynamics

Last released

Analysis of water dynamics in molecular dynamics trajectories and water interactions with other molecules.

pathsimanalysis

Last released

Calculates the geometric similarity of molecular dynamics trajectories using path metrics such as the Hausdorff and Fréchet distances.

MDAnalysisTests

Last released

MDAnalysis testsuite

MDAnalysis

Last released

An object-oriented toolkit to analyze molecular dynamics trajectories.

pyedr

Last released

Read Gromacs EDR files.

mdaencore

Last released

Ensemble overlap comparison software for molecular data.

MDAnalysisData

Last released

MDAnalysis example data

mdanalysis-sphinx-theme

Last released

Modification to sphinx_rtd_theme

GridDataFormats

Last released

Reading and writing of data on regular grids in Python

mda-xdrlib

Last released

Stand-alone XDRLIB module (from cpython 3.10.8)

propkatraj

Last released

obtain pKas for titreatable residues from a simulation trajectory

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

multibind

Last released

A package to find optimal state free energies from a thermodynamic graph.

MDPOW

Last released

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

pybol

Last released

A library for assembling predefined states of files and directories

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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