From: David Pearlman <>
Date: Sun 08 Oct 2000 22:30:31 -0700

In almost all cases, you should set INTPRT = 5 (include all
contributions). The only real reasons to set INTPRT to something
other than 5 would be to test for the influence of individual
terms on the total calculated free energy. (I.e. for debugging
and/or characterization purposes). It has been shown
that it is important that all terms be included when calculating
a free energy.

Bottom line: If you want to carry out free energy simulations for
standard purposes, set INTPRT =5 and never look back.


Craig A Marhefka wrote:
> Dear amberites,
> What is the "typical" setting of INTPRT ( the intra-perturbed group
> energies)
> when doing a GIBBS run? Does anyone have any advise and refs that I can
> read
> to further educate myself on this issue?
> Thanks much in advance.
> Craig Marhefka
> University of Tennessee Health Science Center
> Department of Pharmaceutical Sciences
> Memphis TN 38103
> (901)448-7814
Received on Sun Oct 08 2000 - 22:30:31 PDT
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