AMBER Archive (2006)

Subject: Re: AMBER: MM-GBSA decomposition

From: Holger Gohlke (gohlke_at_bioinformatik.uni-frankfurt.de)
Date: Sun Apr 09 2006 - 13:13:41 CDT

Am Donnerstag, 6. April 2006 22:20 schrieb sishi.tang_at_utoronto.ca:
> Hi all,
>
> I'm trying to be MM-GBSA based free energy decomposition. The method works
> in general but fails for one specific residue. An error was given as
> follows:
>
> Argument " Missing BGB for GB in 1+1 (residue 3" isn't numeric in add
> at /aspirin/software/amber7/amber7/src/mm_pbsa/mm_pbsa_statistics.pm line
> 1482, <IN> chunk 18.
> 1)
>
> Does anyone have any idea what this means or how to solve it?

Could you have a look at the ...all.out files generated by mm_pbsa.pl? Is
there any value missing in the BDC sections?

Best regards

Holger

>
> Thanks,
> Sishi.
>
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-- 
++++++++++++++++++++++++++++++++++++++++++++++++++
Dr. Holger Gohlke

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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