On Tue, 2014-05-20 at 11:30 -0400, David A Case wrote:
> On Tue, May 20, 2014, Gerald Monard wrote:
> >
> > As suggested by Jason, you should use some continuum model to
> > counter-balance the strong intermolecular electrostatic interactions,
> > but this is not available in sqm afaik.
>
> If you set up a "pure" qm system in sander, you can add the GB solvent model.
> (But the setup is harder than with just sqm itself.)
True, but the thing that prevented me from suggesting this before was
that the problem was the antechamber step, so we have a little bit of a
chicken-or-egg problem here. (You can work around this, but it's
tedious).
--
Jason M. Swails
BioMaPS,
Rutgers University
Postdoctoral Researcher
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Tue May 20 2014 - 09:00:04 PDT
