On Tue, Sep 18, 2012 at 4:12 AM, Shomesankar Bhunia <
rightclickatrighttime.gmail.com> wrote:
> Dear Jason,
> I checked the .frcmod file and you are right. But i do not have any idea
> how to add the missing parameters. Can you please help me.thanks in
> advance.
>
This is non-trivial, as there is no completely automated way of generating
the parameters. If you are only missing dihedral parameters, you can try
just using a barrier height of 0 (but as you've noticed, you have to change
the periodicity to non-zero). This would have to be validated, though, to
make sure you get reasonable behavior.
You could also look through the literature to see if the molecule has been
parametrized before, and use those.
HTH,
Jason
--
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Candidate
352-392-4032
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Received on Tue Sep 18 2012 - 06:30:04 PDT
