AMBER Archive (2000)

Subject: Re: how to retrieve the average structure of MD?

From: Ivan Bea i Bobet (ivan_at_qorws1.uab.es)
Date: Fri Jun 23 2000 - 18:58:03 CDT


On Apr 13, 3:54am, Minmin Wang wrote:
> Subject: how to retrieve the average structure of MD?
> Dear AMber users:
>
> Can anyone tell me how to retrieve the average structure of MD simulation?
> Thanks,
>
> Minmin
> ==============================================
> Minmin Wang
> Chemistry Department, Emory University
> 1515 Pierce Dr., Atlanta, GA 30322
> Tel:404-7276631 Fax: 404-7276586
> ==============================================
>-- End of excerpt from Minmin Wang

It is very easy using CARNAL, with a input file like this:

FILES_IN
 PARM p1 file_prm.top;
 STREAM s1 file_md3.trj;
FILES_OUT
 COORD c1 file_ave.pdb PDB;
DECLARE

OUTPUT
 COORD c1 s1 AVERAGE;

END

Hope it helps, bye.

-- 
Ivan Bea Bobet