18 projects
MDAnalysisTests
MDAnalysis testsuite
MDAnalysis
An object-oriented toolkit to analyze molecular dynamics trajectories.
alchemlyb
the simple alchemistry library
GromacsWrapper
A Python wrapper around the Gromacs tools.
numkit
numerical first aid kit
propkatraj
obtain pKas for titreatable residues from a simulation trajectory
pytng
Minimal Cython wrapper of the TNG trajectory library
pyedr
Read and manipulate Gromacs energy files
alchemtest
the simple alchemistry test set
alchemistry-flamel
A command line interface (CLI) to alchemlyb.
distopia
Fast distance calculations using explicitly vectorised SIMD
mda-xdrlib
Stand-alone XDRLIB module (from cpython 3.10.8)
GridDataFormats
Reading and writing of data on regular grids in Python
MDPOW
A library for computing solvation/water partitioning coefficients using molecular dynamics simulations
MDAnalysisData
MDAnalysis example data
RotamerConvolveMD
Analysis of spin label distances over structural ensembles
pmda
Parallel Molecular Dynamics Analysis tools
RecSQL
Treat SQLite tables as recarrays