AMBER Archive (2000)

Subject: FW: INTPRT

From: Craig Marhefka (cmarhefka_at_utmem.edu)
Date: Wed Dec 06 2000 - 09:04:22 CST

-----Original Message-----
From: David Pearlman [mailto:David_Pearlman_at_vpharm.com]
Sent: Monday, October 09, 2000 12:31 AM
To: Craig A Marhefka
Cc: amber_at_cgl.ucsf.edu
Subject: Re: INTPRT

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.

dap

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
> cmarhefka_at_utmem.edu
> (901)448-7814