Disable the barostat during FIRE minimization #773
Conversation
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@ijpulidos @mikemhenry : This seems to be solving the issues with random crashes when starting NPT equilibration after FIRE minimization that I mentioned on Tuesday. On some short test calculations I'm not seeing any crashes. |
openmmtools/integrators.py
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| @@ -2371,7 +2371,7 @@ def __init__(self, timestep=1.0 * unit.femtoseconds, tolerance=None, alpha=0.1, | |||
| self.addGlobalVariable("delta_t", timestep.value_in_unit_system(unit.md_unit_system)) | |||
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| # Update context state. | |||
| self.addUpdateContextState() | |||
| #self.addUpdateContextState() | |||
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I removed this as I had seen this (openmm/openmm#1237 (comment)), but in test calculations I don't see crashes if we update the context state so this may not be necessary?
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Actually, as @jthorton pointed out, removing the |
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I like setting the pressure to |
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looks like we have a test that checks that actually |
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I can't edit this PR, @hannahbaumann can you check the box described here? https://docs.github.com/en/pull-requests/collaborating-with-pull-requests/working-with-forks/allowing-changes-to-a-pull-request-branch-created-from-a-fork |
Co-authored-by: Mike Henry <11765982+mikemhenry@users.noreply.github.com>
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Description
As has been described here (#557), box vectors can change during energy minimization using the FIRE minimizer, leading to instabilities. This PR temporarily disables the barostat for the minimization.
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