Agree ... let's deal with this in Amber12, at least for ipb /= 0 runs.
All the best,
Ray
On Fri, Mar 26, 2010 at 7:21 PM, case <case.biomaps.rutgers.edu> wrote:
> On Fri, Mar 26, 2010, Ben Roberts wrote:
> >
> > ifcap=1, hybridgb>0 = tested to an extent? I tried to read the manual
> > here, and
> > it didn't really explain the relationship between ifcap (as a setting in
> the
> > prmtop) and hybridgb. The manual suggests that what hybridgb is really
> for, is
> > the situation where waters beyond a certain distance away from the solute
> (but
> > determined by a number of waters to keep) are treated as a continuum. The
> example
> > (rem_hybrid) does not use ifcap.
>
> Sorry...my bad. I had assumed that hybridgb used ifcap. Since gb has never
> been parameterized with waters, I'd suggest disallowing gb and ifcap
> together.
> Any other changes should to to Amber12.
>
> Comments welcome....dac
>
>
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Received on Sat Mar 27 2010 - 10:00:03 PDT
