Re: [AMBER] Problem about water Cap with igb=10

From: case <>
Date: Thu, 24 Oct 2013 19:52:16 -0400

On Sun, Oct 13, 2013, Tong ZHU wrote:
> GB/PB calculations are incompatible with spherical solvent caps

I'd suggest commenting out that error message, and giving it a try, since
a cap for PB is at least a reasonable model. But be sure that you are willing
to test things--generally speaking, a model like GB or PB is intended to
replace *all* solvent molecules, not just some of them.


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Received on Thu Oct 24 2013 - 17:00:03 PDT
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