So no new options (like specified values for verbose or dec_verbose)
should not be added to the inputs? I really didn't find information
about dumping of the outputs within the manual. Into which file should
I look?
Thanks!
James
2015-05-13 16:04 GMT+02:00 Vlad Cojocaru <vlad.cojocaru.mpi-muenster.mpg.de>:
> You can dump the output into a file using the "-eo" option (see
> MMPBSA.py part of the AMBER manual).
>
> Best
> Vlad
>
>
>
> On 05/13/2015 03:55 PM, James Starlight wrote:
>> Dear Amber users!
>>
>> Based on the mmgbsa outputs (including both dG and decomposition
>> outputs) I'd like to monitor fluctuations of the total dG over the
>> trajectory (and possible to see both dH and dS dynamics). Also I'd
>> like to do the same on the per-residue basis (E.g to see how dH
>> fluctuate for several chosen residues). I'd be thankful if someone
>> provide me what flags should I activate in the mmgbsa input file and
>> what output files will contain that information?
>>
>>
>> Thanks!
>>
>> James
>>
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>> http://lists.ambermd.org/mailman/listinfo/amber
>>
>>
>
> --
> Dr. Vlad Cojocaru
> Computational Structural Biology Laboratory
> Department of Cell and Developmental Biology
> Max Planck Institute for Molecular Biomedicine
> Röntgenstrasse 20, 48149 Münster, Germany
> Tel: +49-251-70365-324; Fax: +49-251-70365-399
> Email: vlad.cojocaru[at]mpi-muenster.mpg.de
> http://www.mpi-muenster.mpg.de/43241/cojocaru
>
>
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Received on Wed May 13 2015 - 08:30:09 PDT
