Re: [AMBER] Tleap crash while loading frcmod

From: David A Case <case.biomaps.rutgers.edu>
Date: Tue, 13 Nov 2012 08:07:32 -0500

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


_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Tue Nov 13 2012 - 05:30:02 PST
Custom Search