Re: [AMBER] Water sigma parameters

From: David A Case <>
Date: Thu, 26 Mar 2015 17:38:43 -0400

On Thu, Mar 26, 2015, Paolo Tosco wrote:
> I was looking at the LJSIGMA parameters in and
> $AMBERHOME/dat/rism1d/model/TP3.mdl.

RISM calculations cannot use the un-modified TIP3P parameters that have a zero
radius on hydrogens. Thus, the files for all water models are slight
variations on the original values. Rationale for this, and details, are given
in J. Chem. Theory Comput. 6, 607–624 (2010).


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Received on Thu Mar 26 2015 - 15:00:03 PDT
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