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OpenMM issue: NPT simulations with frozen atoms give weird water behaviour #295

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RagnarB83 opened this issue Mar 23, 2022 · 0 comments

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RagnarB83 commented Mar 23, 2022 •

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Affects NPT simulations with frozen atoms. Not constraints or restraints?

Example:

NiFe H2ase system when freezing all FeS clusters
Freezing solute in water system

Now warning is printed by ASH. Need to investigate further. Should be an OpenMM MonteCarloBarostat issue.

Adding a dummy atom restraints is a possible solution:
openmm/openmm#2262
https://simtk.org/plugins/phpBB/viewtopicPhpbb.php?f=161&t=10049&p=0&start=0&view=&sid=b844250e55b14682fb21b5f66a4d810f

Started work on this in code: see add_dummy_atom_to_restrain_solute

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