Oliver Beckstein orbeckst

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1. MDAnalysis is a Python library to analyze molecular dynamics simulations.

   Python 1.6k 830

2. GromacsWrapper wraps system calls to GROMACS tools into thin Python classes (GROMACS 4.6.5 - 2024 supported).

   Python 189 54

3. the simple alchemistry library

   Python 235 56

4. Parallel algorithms for MDAnalysis

   Python 31 23

5. Calculation of water/solvent partition coefficients with Gromacs.

   Python 29 10

6. GridDataFormats is a pure Python library to handle data on a regular grid using commonly used file formats in molecular simulations.

   Python 32 22