On Tue, Dec 04, 2012, Eng H Yap wrote:
>
> I am trying to minimize a coordinate file and it blowup in PMEMD.
> when examined, EGB = nan when using PMEMD and EGB = -1828.4570 in
> SANDER. What could be the reason?
(a) try minimizing first with igb=0, then turn on igb=1, to see if the pmemd
problem goes away.
(b) if not, we will need the coordinate and prmtop files you are using, to
be able to reproduce the problem.
...dac
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Tue Dec 04 2012 - 10:30:03 PST
