ygmu at theochem.uni-frankfurt.de
Wed Jun 11 17:20:01 CEST 2003
I want to check PME energies directly with AMBER program,such as sander
I do find some differences.
DO you know how does it come?
The simulated system is not interested, just want to compare PME.
Here is what Tom Darden wrote to me:
Date: Wed, 11 Jun 2003 10:21:25 -0500 (CDT)
From: darden <darden at gamera.niehs.nih.gov>
To: Yuguang Mu <ygmu at theochem.uni-frankfurt.de>
Cc: amber at heimdal.compchem.ucsf.edu
Subject: Re: PME
I have an idea what may be the reason. I don't know for sure what is the
implementation of pme in gromacs. I sent them the spme code. This is
essentially what was in the original amber implementation. Since then I
have modified the B-spline weight term. This modification gives somewhat
more accurate energies but about the same accuracy for forces.
Dr. Yuguang Mu
Institute for Physical and Theoretical Chemistry
J.W. Goethe University Frankfurt am Main
Marie Curie Str. 11
60439 Frankfurt/Main, Germany
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