Re: [AMBER] the origin of ELEC DV/DL in the case of softcore TI calculation of the solute with no charge by crgmask

From: David A Case <>
Date: Thu, 4 Oct 2012 10:16:44 -0400

On Fri, Sep 28, 2012, wrote:
> But the output file from step2w/ included ELEC term for DV/DL.
> EELEC = 0.5888 EHBOND = 0.0000 RESTRAINT = 14.1454

It would be very helpful to have the actual input files for a short run that
illustrates the above behavior. You describe a procedure to create such
files, but some parts of the description are a little vague, and even in the
best circumstances it would take quite a lot of work to get to a working test


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Received on Thu Oct 04 2012 - 07:30:04 PDT
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