AMBER Archive (2003)

Subject: Re: script for Potential/kinectic energy

From: Holger Gohlke (gohlke_at_scripps.edu)
Date: Mon Jan 20 2003 - 10:44:13 CST

Hi,

there is a perl script under
http://www.amber.ucsf.edu/amber/tutorial/polyA-polyT/process_mdout.perl
that extracts "TEMP, TSOLUTE, TSOLVENT, PRES, EKCMT, ETOT, EKTOT, EPTOT,
DENSITY, VOLUME" from the mdout files.

Best regards

Holger

> Hi,
> Please does anyone has a script that
> can extract energies from MD output file
> that will calculate a ratio of
> Kinetic/Potential energy.I want
> to use it to plot this ratio
> against time in ps for my MD run.
> AMBER7 format. Thanks
>
> Looking forward to hearing from you.
>
> Layi 

-- 
+++++++++++++++++++++++++++++++++++++++++++++
Dr. Holger Gohlke
Dept. of Molecular Biology, TPC15
The Scripps Research Institute
10550 N. Torrey Pines Rd.
La Jolla CA 92037  USA
phone: +1-858-784-9788
fax:   +1-858-784-8896
email: gohlke_at_scripps.edu
+++++++++++++++++++++++++++++++++++++++++++++