AMBER Archive (2006)

Subject: Re: AMBER: questions on mm_pbsa_statitistics.pl

From: Holger Gohlke (gohlke_at_bioinformatik.uni-frankfurt.de)
Date: Wed Oct 18 2006 - 02:42:52 CDT

Am Mittwoch, 18. Oktober 2006 00:57 schrieb Yongmei Pan:
> Dear all:
>
> I have a question on the usage of mm_pbsa_statistics.pl. I found the
> binding free energy from using this exe (use the file *statistics.in as
> input file. it includes *_com.all.out, *_rec.all.out and *lig_all.out,
> which are all output files from using mm_pbsa.pl) is about 0.5-1kcal/mol
> different from the data derived directly from mm_pbsa.pl. The difference
> reside in PBSUR item, all the other ones are same. Anyone knows why are
> they different? thanks!

If invoked directly from mm_pbsa.pl, the mm_pbsa_statistics modul uses the
SURFTEN/SURFOFF values provided in the mm_pbsa.in file. If called from
mm_pbsa_statistics.pl, default values are used instead that are hard-wired at
the beginning of mm_pbsa_statistics.pm: gammaP/betaP for PB calc.,
gammaG/betaG for GB calc.
If you change those to the ones in your mm_pbsa.in file, the results will be
identical.

Best regards

Holger

>
> my command is: mm_pbsa_statistics.pl 1 0 *statistics.in *.out
>
> Yongmei pan
> College of pharmacy, University of Kentucky
>
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-- 
++++++++++++++++++++++++++++++++++++++++++++++++++
Dr. Holger Gohlke
Juniorprofessor fuer Molekulare Bioinformatik

J.W. Goethe-Universitaet
Fachbereich Biowissenschaften
Institut für Zellbiologie und Neurowissenschaft
Max-von-Laue-Str. 9
60438 Frankfurt/Main
Germany

Tel.:  (+49) 69-798-29411; Fax: (+49) 69-798-29527
Email: gohlke_at_bioinformatik.uni-frankfurt.de
URL:   http://www.uni-frankfurt.de/~hgohlke
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