AMBER Archive (2008)

Subject: Re: AMBER: mm-pbsa / sander.MPI ?

From: Arturas Ziemys (arturas.ziemys_at_uth.tmc.edu)
Date: Thu Aug 14 2008 - 09:42:02 CDT

I see...
I would extend my questen like that. If I would decide to split my
trajectory and do "farming" in parallel of segments, is there any
automatic way to combine statistics from all segments ?

Arturas

Miguel Ortiz-Lombardía wrote:
> Hi,
>
> Perhaps if you modify the script to do so... but in my opinion you
> shouldn't get much improvement. The slowest part of the analysis is on
> nmode hands, and nmode is not parallelized (as for amber9).
>
>
> M.
>
> 2008/8/14 Arturas Ziemys <arturas.ziemys_at_uth.tmc.edu
> <mailto:arturas.ziemys_at_uth.tmc.edu>>
>
> Hi,
>
> Can MM-PBSA calculations be run with parallel version of sander ?
>
> Arturas
>
> --
>
> Arturas Ziemys, PhD
> School of Health Information Sciences
> University of Texas Health Science Center at Houston
> 7000 Fannin, Suit 880
> Houston, TX 77030
> Phone: (713) 500-3975
> Fax: (713) 500-3929
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> ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
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-- 

Arturas Ziemys, PhD
  School of Health Information Sciences
  University of Texas Health Science Center at Houston
  7000 Fannin, Suit 880
  Houston, TX 77030
  Phone: (713) 500-3975
  Fax:   (713) 500-3929  

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