monitoring instantaneous kinetic energy of a subsystem

From: Rocchia Walter (walter.rocchia_at_iit.it)
Date: Thu May 27 2010 - 06:52:16 CDT

Hi everybody,

I'd like to monitor the instantaneous kinetic energy of a part of my
system during an MD simulation.

Saving velDCD creates too large files, since I need to record at a
pretty high frequency.

I have kind of understood that it might be possible using the tcl
callback command but no example and no detail on how to use it.

Does anybody have hints?

Thanks

Walter

 

 

*********************************************************************

Walter Rocchia, PhD

Team Leader - Computational Chemistry

Drug Discovery and Development

ISTITUTO ITALIANO DI TECNOLOGIA

Via Morego 30, 16163 - Genova, Italy

Phone: +39 010 71781552 Room: 1/31

Fax: +39 010 7170187

 

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