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

From: case <>
Date: Fri, 26 Mar 2010 22:21:58 -0400

On Fri, Mar 26, 2010, Ben Roberts wrote:
> ifcap=1, hybridgb>0 = tested to an extent? I tried to read the manual
> here, and
> it didn't really explain the relationship between ifcap (as a setting in the
> prmtop) and hybridgb. The manual suggests that what hybridgb is really for, is
> the situation where waters beyond a certain distance away from the solute (but
> determined by a number of waters to keep) are treated as a continuum. The example
> (rem_hybrid) does not use ifcap. bad. I had assumed that hybridgb used ifcap. Since gb has never
been parameterized with waters, I'd suggest disallowing gb and ifcap together.
Any other changes should to to Amber12.

Comments welcome....dac

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Received on Fri Mar 26 2010 - 19:30:03 PDT
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