AMBER Archive (2002)

Subject: Re: restart mm_pbsa

From: Lepsa (lepsik_at_marilyn.uochb.cas.cz)
Date: Thu Nov 14 2002 - 07:52:22 CST

Hello Layi,
if you do it in two steps, i.e. generate snapshots in the first and
calculating the interaction energy in the second, then should it crash (the
files won't be deleted) you can run it anew on the remaining snaphots.

Hope this helps,

    Martin

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Martin Lepsik, PhD student            Phone:  +420/2/20183-540, Fax:
+420/2/20183-292
Dept. of Theor Chem & Center for Complex molecular Systems and Biomolecules
Institute of Organic Chemistry and Biochemistry (IOCB)
Flemingovo nam 2,
Czech Academy of Sciences,
166 10, Prague 6,
Czech Rep.
URL: www.uochb.cas.cz/~teochem
----- Original Message -----
From: "Layi Adekoya" <adekoya_at_fagmed.uit.no>
To: <amber_at_heimdal.compchem.ucsf.edu>
Sent: Thursday, November 14, 2002 2:02 PM
Subject: restart mm_pbsa

> Hello Amber guys,
> I was wondering if it is possible to restart an mm_pbsa job.
> I have about 900 snapshots to be analysed and I think the job might get
> stuck somehow.
> Is it possible to restart the job?  how? thanks in advance
>
> Regards,
>
> layi Adekoya
>
> --------------------------------------------------------
> For God so loved that He gave.........
> -----------------------------------------------------------