Published April 6, 2022 | Version v3.0
Software Open

rinikerlab/PyGromosTools: PyGromosTools_V3.0

Creators

  • 1. ETH Zürich
  • 2. ETH Zurich

Description

Release 3 Major changes

  • QM/MM support
  • Solvation free energy approach
  • rework of the submission systems
  • rework of the forcfield system
  • rework of the trajectory classes
  • addition of a logo
  • addition of pre-commit and code-standards
Minor changes
  • Simplification and cleanup of gromos_system class
  • mtb file class support
  • more GROMOS++ wrappers
  • rework of the python classes for GROMOS
  • better typing
  • more documentation
  • better example notebooks
  • and of course some more bug fixes
Acknowledgments

Benjamin Ries, Marc Lehner, Salome Rieder, Felix Pultar, Paul Katzberger, Candide Champion, Robin Wolf

Files

rinikerlab/PyGromosTools-v3.0.zip

Files (33.3 MB)

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Additional details

Related works

Is supplement to
https://github.com/rinikerlab/PyGromosTools/tree/v3.0 (URL)