> Also I want to printout the global frcmod (to be sure what is considered
See $AMBERHOME/dat/leap/parm/gaff.dat; this is the "global frcmod".
> Another question, where do I find please the definition on how types have been
> assigned in gaff, exple n3, n2 n etc?
Read the GAFF papers.
Regarding your followup question on 10-12's, you can add anything you want
(although a given atom pair cannot have both 6-12 and 10-12 parameters).
Will this make it better or worse? More accurate or less? We cannot
answer this. To answer requires assessment and validation, i.e. test and
compare to QM or experiment.
I'll have to look deeper into the n3, n thing since it appears that the
prmtop builder (LEaP) is auto-equivalencing these atoms since they have
equivalent vdw parameters in gaff.dat. --tec3
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Received on Tue Aug 03 2010 - 15:30:03 PDT
