On Fri, Apr 02, 2010, pxq wrote:
>
> When running parmchk to get .frcmod of my .prep, I have got two IMPROPERs,
> c2-c3-nh-hn 1.1 180.0 2.0 Using default value
> c2-c2-na-n2 1.1 180.0 2.0 Using default value
>
> which is different from gaff.dat:
> X -c3-nh-X 6 0.000 0.000 2.000 JCC,7,(1986),230
> X -c2-na-X 4 2.500 180.000 2.000
The latter are "wild-card" torsions that could be used if nothing specific
is available. The torsion parameters derived from parmchk are the ones you
should use. [Of course, you can do whatever you want! But the suggestions
on the top two lines are the ones that correspond to the "GAFF potential".]
...dac
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Received on Fri Apr 02 2010 - 08:30:03 PDT
