Hi all,
I accidentally stumbled across a possible bug in parmchk2 - it looks like
specifying -s gaff2 occasionally grabs the original gaff parameters by
mistake.
This appears to happen stochastically for the same mol2 input with GAFF2
types (antechamber seems to always get this assignment right), but then the
frcmod from parmchk2 occasionally assigns parameters to new GAFF2 types by
analogy with old GAFF types (specifically nu and nv get the old nh
parameters).
Has anyone seen this before? I have a MWE.
Cheers,
Brian
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Received on Mon Jan 30 2023 - 08:00:03 PST
