AMBER Archive (2005)

Subject: Re: AMBER: MM-PBSA: plot the "Ggas+Gsol" vs time

From: Holger Gohlke (gohlke_at_bioinformatik.uni-frankfurt.de)
Date: Thu Dec 01 2005 - 01:06:49 CST

Am Mittwoch, 30. November 2005 22:33 schrieb Nelson Fonseca:
> On Wed, 2005-11-30 at 13:15 -0500, Lihong Song wrote:
> > Dear Amber user,
> > I want to plot the "Ggas+Gsol" as a function of time after MM-PBSA
> > calculation. Does anyone know how to extract the total energy of each
> > snapshot from the MM-PBSA output?
> > I appreciate your help.

If you uncomment the line "&output_snap($output, ...)" in
$AMBERHOME/amber8/src/mm_pbsa/mm_pbsa_statistics.pm, you will get an output
of energies per snapshot instead of the averaged output.

Best regards

Holger

> >
> > LSOng
> >
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-- 
++++++++++++++++++++++++++++++++++++++++++++++++++
Dr. Holger Gohlke

J.W. Goethe-Universitaet
Fachbereich Biowissenschaften
Institut für Zellbiologie und Neurowissenschaft
Marie-Curie-Str. 9
60439 Frankfurt/Main
Germany

Tel.:  (+49) 69-798-29411; Fax: (+49) 69-798-29464
Email: gohlke_at_bioinformatik.uni-frankfurt.de
URL:   http://www.uni-frankfurt.de/~hgohlke
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