Re: [AMBER-Developers] mmpbsa tests (perl and python)

From: Mengjuei Hsieh <mengjueh.uci.edu>
Date: Tue, 30 Mar 2010 15:15:22 -0700

On Tue, Mar 30, 2010 at 02:41:43PM -0700, Mengjuei Hsieh wrote:
> Please find the attached patch file in the email. Basically 2 features
> were added to make it more failsafe.
>
> 1. it automatic adjust fillratio if fillratio is not large enough.
> 2. it reject cap water in pb computation, since it's not supported
> in current version.

The increment of fillratio was too small, here is the new patch.

And for those mmpbsa script, we might need to change the fillratio
to a smaller value so that we can make use of the adjustment feature.

-- 
Mengjuei Hsieh, Luo Research Group, Molecular Biology & Biochemistry,
University of California Irvine.



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Received on Tue Mar 30 2010 - 15:30:02 PDT
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