AMBER Archive (2009)

Subject: Re: [AMBER] production run terminates due to (*) symbols in xxx.rst

From: vallespardojl_at_chem.leidenuniv.nl
Date: Thu Feb 05 2009 - 04:28:33 CST

Dear Vijay,

This symbols are usually because you have big values of something (if
is in the restart file I suppose that coordinate or velocities
values), and I suppose (I don't know what kind of job are you doing)
that is because the your molecules are moving in all the space and the
coordinates are in absolute values. In this case you have two options:

* You can use the IWRAP option in the input file, this option is for
have the coordinates always inside of a boxsize instead in absolute
values.
* The other option is run a smaller job (in order to avoid this ***
values), rescale the values with the "ptraj" program and put again the
job.

I hope give you helpful tips,

Jose Luis

Quoting Vijay Manickam Achari <vjrajamany_at_yahoo.com>:

> Dear Amber Users,
>
> My production run terminates due to (*) symbols in xxx.rst file.
> What shall I do to continue to run the production?
>
> Thank you.
> Vijay
>
> Vijay Manickam Achari
> (Phd Student c/o Prof Rauzah Hashim)
> Chemistry Department,
> University of Malaya,
> Malaysia
> vjramana_at_gmail.com
>
>
>
>
>
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