AMBER Archive (2009)

Subject: Re: [AMBER] igb=0 vs. igb=6 give different answers

From: David A. Case (
Date: Thu Apr 09 2009 - 21:48:31 CDT

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.


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