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This is basically the same as #809 except there may be complications in the hocus pocus of free energy magic and custom forces that makes this harder or impossible. I don't know.
OpenFF's mainline force fields use a 1 A switch width with vdW interactions. (The cutoff is at 9 A, so if stored as a switch distance it's written as 8 A). Code paths involving openmmforcefields do not, by default, set any switching function and fall back to OpenMM's default of no switching (a negative value means "don't do that").
Unfortunately this is not included in SystemGenerator.create_system which appears to be what this codebase calls. Something like .setSwitchingDistance() after system creation should work in either case.
I don't know how much of an impact this has, but OpenFF's force fields thus far are trained with a 8 A switching distance in condensed-phase fitting and are shipped with that in the non-bonded settings.
For some extra context here - we briefly discussed this at the last Perses sync call. The short summary is that in folk's experience the impact on calculated free energies should be minimal (@hannahbaumann@mikemhenry please correct me if I'm remembering wrongly!). That being said, it is still an unknown and something folks felt should be investigated / validated at some point.
P.S. For now, whilst we are in the process of completing the 1.0 release, this issue has not been review / assigned priority. We will aim to do so as soon as possible. (cc @jameseastwood - something we should remember to add to the maintenance / validation backlog)
This is basically the same as #809 except there may be complications in the hocus pocus of free energy magic and custom forces that makes this harder or impossible. I don't know.
OpenFF's mainline force fields use a 1 A switch width with vdW interactions. (The cutoff is at 9 A, so if stored as a switch distance it's written as 8 A). Code paths involving
openmmforcefields
do not, by default, set any switching function and fall back to OpenMM's default of no switching (a negative value means "don't do that").Unfortunately this is not included in
SystemGenerator.create_system
which appears to be what this codebase calls. Something like.setSwitchingDistance()
after system creation should work in either case.I don't know how much of an impact this has, but OpenFF's force fields thus far are trained with a 8 A switching distance in condensed-phase fitting and are shipped with that in the non-bonded settings.
Related openmm/openmmforcefields#324
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