Re: analysis question

From: Bjoern Olausson (namdlist_at_googlemail.com)
Date: Tue Jul 19 2011 - 05:43:34 CDT

On Tuesday 19 July 2011 11:32:06 Namd Namd wrote:
> Dear Namd experts,
>
> How can I write the Px Py Pz pressure tensor elements and
> forces acting on each atom to an output file ( like pdb or .coord and .vel
> ascıı format ) for analysis ?
>
If you are referring to the information contained in the NAMD output file, you
can use VMD "NAMD Plot" plug-in or write a tool on your own which grabs the
desired information from the NAMD output file like I did:
http://olausson.de/scriptarchive/16-modeling/56-anamopy
There are a lot of little helpfull tools out there, just use Google to find
them.

> And Can acceleration information for each
> atom be written as an output ?
>
Please read the UG and search the mailinglist:
http://www.ks.uiuc.edu/Research/namd/2.8/ug/node13.html#SECTION00062200000000000000
http://www.ks.uiuc.edu/Research/namd/mailing_list/namd-l/4125.html

Kind regards,
Bjoern

-- 
Bjoern Olausson
Martin-Luther-Universität Halle-Wittenberg 
Fachbereich Biochemie/Biotechnologie
Kurt-Mothes-Str. 3
06120 Halle/Saale
Phone: +49-345-55-24942

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