On Thu, Apr 09, 2009, Hugh Heldenbrand wrote:
>
> I have been doing gas phase minimizations of a small residue of my own
> creation and a TIP4PEW water molecule. To do a gas phase minimization I
> usually set igb=0, but I often have failures due to my system exceeding
> the limits of the virtual box (see previous thread). Dr. Case suggested
> that using igb=6 should avoid this problem.
Good catch: the GB code (including igb=6) is not compatible with extra
points. We need to check for this at the input stage, but don't.
I'll create a bugfix.
...dac
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Fri Apr 10 2009 - 01:18:47 PDT
