On Tue, Dec 4, 2012 at 6:02 PM, case <case.biomaps.rutgers.edu> wrote:
> On Tue, Dec 04, 2012, Eng H Yap wrote:
> >
> > I am still trying to set igb=0 as suggested by Dave, but it seems then
> > I'll need ntb=1, and I'll have to solvate the box in leap. Is that
> > right?
>
> Sorry: easier path is to set igb=6, which turns off GB, but doesn't require
> (or allow) ntb=1.
>
I'll see if your results are reproducible with my version...
pmemd actually prohibits all vacuum calculations -- there's a check against
igb==0 with ntb==0 and igb==6. igb==0 with ntb==0 and igb==6 are
sander-only options.
All the best,
Jason
--
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Candidate
352-392-4032
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Received on Tue Dec 04 2012 - 15:30:03 PST
