[gmx-developers] Gromacs API development and example scripts

Peter Kasson kasson at virginia.edu
Wed Jan 30 14:03:38 CET 2019

Hi everyone,
  We are working on the next round of features for gmxapi, the high-level
Gromacs API with Python bindings.  We have written a set of python scripts
that demonstrate our planned functionality.  There are a few syntax issues
being ironed out, but we thought this would be a good time to share them
with the community.  If there are a) things that are obviously stupid, b)
missing functionality that would be particularly important for a big
fraction of the community, or c) things we're planning that you're super
excited about, please let us know!

Code at:

Disclaimer 1: These are primarily demonstration scripts, not design docs or
user docs.

Disclaimer 2:  We are taking an incremental approach to API functionality.
We're trying to do a few things well and then expand the scope of things we
do.  But we want those few things to cover as many use cases as we can...

--Peter Kasson

Peter Kasson, MD, PhD
Associate Professor
Departments of Molecular Physiology and Biological Physics
and of Biomedical Engineering
University of Virginia
Department of Cell and Molecular Biology, Uppsala University
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