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
Received on Fri Jun 23 2000 - 16:58:03 PDT
