From: Rahul Bhowmik (Rahul.Bhowmik_at_ndsu.edu)
Date: Mon Mar 12 2007 - 18:11:36 CDT
Hi all,
I have tried to calculate the kinetic energy of the selected atoms by
MDEnergy. In order to calculate this, I have mentioned the following in
the command line:
mdenergy -vel file-vel.dcd -dcd file1.dcd -psf file1.psf -par par-file1
-beg 1 -end 400 -sel file2.ind -kin
where,
file-vel.dcd velocity dcd file
file1.dcd structure dcd file
file1.psf psf file
par-file1 parameter file
file2.ind selection file (which is the index file--the kinetic
energy is to be calculated for this selection)
This is the calculation for 400 frames.
However, the output file is showing *zero kinetic energy for* each frame
(kinetic = 0).
Please explain me, why I am getting the value of kinetic energy as "0"
for each frame ?
I would highly appreciate any kind of help regarding this.
Thanks
Best Regards
Rahul Bhowmik
Grad Research Assistant,
Department of Civil Engineering,
North Dakota State University,
Fargo, ND-58105.
Phone :- 701-231-6275 (O)
701-231-4208 (R
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