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Affects NPT simulations with frozen atoms. Not constraints or restraints?
Example:
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
The text was updated successfully, but these errors were encountered:
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Affects NPT simulations with frozen atoms. Not constraints or restraints?
Example:
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
The text was updated successfully, but these errors were encountered: