> If you can simply emulate this behavior, that would be great. Only
> sleap
> can write these files, but they're indexed in exactly the same way as
> the
> dihedral force constants, etc. I don't recall how multi-term dihedrals
> were
> treated, but I think only the first scaling factor was used (since they
> should all be identical). You don't want to scale it multiple times,
> though.
Things should NOT be scaled multiple times. The 'one' that gets used is the
one corresponding to the dihedral that is actually used in doing the 1-4
calculation. In most cases I believe this will be the first entry of a set
of multipl dihedrals. (Either the first or the last, not sure which) But all
multiple dihedrals should have the same entry for SCEE and SCNB anyway in
the original frcmod/parmXX.dat file in the first place. If they don't then
the user is in a whole world of pain from the beginning.
All the best
Ross
/\
\/
|\oss Walker
---------------------------------------------------------
| Assistant Research Professor |
| San Diego Supercomputer Center |
| Adjunct Assistant Professor |
| Dept. of Chemistry and Biochemistry |
| University of California San Diego |
| NVIDIA Fellow |
|
http://www.rosswalker.co.uk |
http://www.wmd-lab.org/ |
| Tel: +1 858 822 0854 | EMail:- ross.rosswalker.co.uk |
---------------------------------------------------------
Note: Electronic Mail is not secure, has no guarantee of delivery, may not
be read every day, and should not be used for urgent or sensitive issues.
_______________________________________________
AMBER-Developers mailing list
AMBER-Developers.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber-developers
Received on Wed Apr 06 2011 - 10:30:07 PDT
