On Tue, May 29, 2012 at 4:54 AM, David A Case <case.biomaps.rutgers.edu>wrote:
> On Mon, May 28, 2012, Ross Walker wrote:
> >
> > Out of interest how does Leap know to use different combining rules for
> > OPLS?
>
> The "AC" vs. "RE" flag in the non-bonded section triggers a change in
> combining rules. (I think! check the code or run a simple test
> calculation.)
>
This isn't going to help my case, but I don't see where this happens.
mathop.c, line 69 (function MathOpConvertNonBondToAC). This only appears
to satisfy the Amber combining rules. That function itself is only called
in two places in unitio.c (and nowhere does it look like we try to match
"RE" or "AC"). So unless I'm missing something, OPLS just gets the Amber
combining rules inside tleap...
--
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Candidate
352-392-4032
_______________________________________________
AMBER-Developers mailing list
AMBER-Developers.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber-developers
Received on Tue May 29 2012 - 12:00:03 PDT
