Hello, I was just testing some rism.snglpnt calculations and was verifying
the solvent parameters.
I checked the parameters in the $AMBERHOME/dat/rism1d/SPC.mdl for example
and noticed this:
%FLAG CHG
%FORMAT(5e16.8)
-1.54452215e+01 7.72261074e+00
According to the AMBERTOOLS manual the charge should be in units of (e)
"
%FLAG CHG %FORMAT(5e16.8)
REAL*8(NSITE) Partial charge for each solvent site (e).
"
I assume this is simply off by the factor of 18.2223 that prmtops are
written in. So can I safely assume that the manual is just wrong on this and
not the parameter files?
-Dan
--
Dr. Daniel J. Sindhikara
Institute for Molecular Science
E-mail: sindhikara.gmail.com
Website: http://sites.google.com/site/dansindhikara/
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Received on Mon Sep 26 2011 - 00:00:03 PDT
