On Tue, Dec 06, 2016, Andreas Gavrielides wrote:
> First of all thank you very much for your very valuable advice. In the
> second question to be more specific, I mean is it ok to use the general
> dihedral for all the parameters involving the -c3-c3- atoms as atoms 2
> and 3 and not take into account the specific dihedrals used or is it
> adviced to use the specific dihedrals produced by parmchk2?
I would use the specific dihedrals suggested by parmchk2. As always, treat
what antechamber/parmchk2 produce as suggestions that you may want to test
with more elaborate calculations.
...dac
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Received on Tue Dec 06 2016 - 07:30:02 PST
