AMBER Archive (2006)

Subject: Re: AMBER: calculating box dimensions during MD

From: Ananda Rama Krishnan Selvaraj (ananda.selvaraj_at_chemie.uni-halle.de)
Date: Tue Jun 06 2006 - 09:31:32 CDT

Hi Vlad,

You can check the vector command in PTRAJ to get the box parameters from
trajectories.

anand

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ANANDA RAMA KRISHNAN .S
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----- Original Message -----
From: Vlad Cojocaru <Vlad.Cojocaru_at_eml-r.villa-bosch.de>
Date: Tuesday, June 6, 2006 4:13 pm
Subject: AMBER: calculating box dimensions during MD

> Dear Amber users,
>
> Could somebody give me a hint how can I plot the evolution of box
> dimensions during MD trajectories?
>
> Also, maybe some of you know how can one monitor the TEMP in
> subparts of
> the system....
>
> Thanks in advance
> Best wishes
> vlad
>
> --
> Dr. Vlad Cojocaru
> EML Research gGmbH
> Molecular and Cellular Modeling Group
> Schloss-Wolfsbrunnenweg 33
> 69118 Heidelberg, Germany
> Phone: +49-6221-533266
> Fax: +49-6221-533298
> e-mail: Vlad.Cojocaru_at_eml-r.villa-bosch.de
> http://projects.villa-bosch.de/mcm/people/cojocaru/
>
>
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