[AMBER] parmchk vs parmchk2

From: <Andrew.Warden.csiro.au>
Date: Wed, 3 Aug 2016 04:53:09 +0000


I am using AMBER16 and have successfully parameterised a 4-membered calixarene with gaff2 using antechamber, however I get the error "Atom type 1 does not show up in PARMCHK.DAT" when I try to run parmchk2 (both with and without the -s gaff2 flag).

When I use parmchk after gaff2 paramerisation, it gives no errors but I do get an empty .frcmod file.

When I parameterise with gaff (which I assume is default when no -at gaff2 flag is included) and then parmchk, I get an .frcmod file with 2 extra angle parameters and 5 impropers.

I am not sure whether

1) parmchk is not compatible with gaff2 and I should really be getting extra parameters in an .frcmod file, or

2) whether it has all been taken care of in the original gaff2 paramterisation, so no extra parameters are required in an .frcmod, or

3) whether I should just use gaff as there are some things that need ironing out with gaff2

Looking forward to your advice!

Many thanks in advance.


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Received on Tue Aug 02 2016 - 22:00:03 PDT
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