Hello everyone and Dr. Case,
I have been following Dr. Case's tutorial on thermodynamic
integration. When I write the parameter/topology file using xleap, leap
complained like this:
ERROR: The unperturbed charge of the unit: 0.084700 is not integral.
When I tried to add up the charges on xleap edited phe-> toluene, in
deed I got the net charge of 0.0847. I am aware that this is because
the charges on toluene comes from phe. I am wondering how to fix this,
so that I get neutral charge on toluene.
Thank you very much,
tz
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Received on Sun Aug 06 2006 - 06:07:17 PDT
