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markovmodel / adaptivemd

A python framework to run adaptive Markov state model (MSM) simulation on HPC resources
GNU Lesser General Public License v2.1
18 stars 7 forks source link

Support Gromacs #8

Open jhprinz opened 7 years ago

jhprinz commented 7 years ago

This is interesting for @nuria. Since she already has script to run gromacs we could support these in adaptivemd. That should be a quick addition.

nsplattner commented 7 years ago

I think this should be feasible. But I think for both, GROMACS and Acemd the important thing is not so much to have everything available, but just to document where a runnable script for a given MD engine can be added and what functionality it needs to provide. We can do this for Gromacs as an example.

jhprinz commented 7 years ago

Good point. I think it would be a little like openmm. My implementation covers most common cases (as long as you create the .xml files) I would like to have something similar (mostly transfer the openmm code) for AceMD and Gromacs. In the process we should document how to do and adapt it to your liking.