Re: [AMBER-Developers] ifcap and GB - potential problem?

From: case <>
Date: Fri, 26 Mar 2010 12:36:44 -0400

On Wed, Mar 24, 2010, Ben Roberts wrote:
> I've discovered what appears to be a fairly significant trap for young
> players in the combination of a solvent cap and generalised Born
> solvent. Insofar as it bit me, I think a patch in CVS (or, if necessary,
> after the release) would be helpful.

generally speaking, my guess is that combining cap waters with GB has *only*
ever been tested with the hybridgb flag turned on.

I'd say we should require hybridgb to be turned on if both gb and ifcap are
on; there is probably(?) no harm in reading the extra prmtop sections when
ifcap is turned on. If we(you) added both changes, then users' who really
wanted both ifcap and gb (but not in the context of hydbrid gb) could get
that by a simple modification of the code, and we would still be protecting
"young players" from using what are otherwise untested combinations.


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Received on Fri Mar 26 2010 - 10:00:02 PDT
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