On Tue, Nov 13, 2012, Daniel Sindhikara wrote:
> I kinda found the problem. I stole the dihedrals almost verbatim from
> gaff.dat, but for some reason
> the negative periodicity was causing the freeze. Still not sure why it
> works in gaff.dat but not in my frcmod
A negative periodicity *must* be followed by (optionally, more negative values
with the same types, and) a positive periodicity using the same atom types.
If you look in gaff.dat, you will see that the c2-c2-ss-c3 line you copied is
immediately followed by a second term (with a positive periodicity), which
also needs to be copied over.
> > >
> > > DIHE
> > > CT-S-c1-c3 1 1.100 180.000 -2.000 same as GAFF
^^^^^
Also, note that spaces are important in the atom-type defintion: each atom
type needs exactly two characters, so you need a space after the "S".
[Of course, tleap should do better error reporting for situations like
this....]
...good luck...dac
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Received on Tue Nov 13 2012 - 05:30:02 PST
