Sorry for the rapid posts.
Further update - this appears to _not_ occur with "-s 2" (0/100 attempts)
but occurs alarmingly frequently with "-s gaff2" (31/100 attempts!!).
Maybe this is a compiler issue with strcmp?
I suppose I should also add that I'm running Ubuntu 22 under WSL2, so my
setup is potentially unusual.
Brian
On Mon, Jan 30, 2023, 11:23 AM Brian Radak <brian.radak.gmail.com> wrote:
> MWE attached as standalone bash script - this can take as many as 10 or so
> attempts to give the error.
>
> On Mon, Jan 30, 2023 at 10:43 AM Brian Radak <brian.radak.gmail.com>
> wrote:
>
>> 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 - 09:00:02 PST
