Subject: Re: CCL:rapid heating during MD

From: sergiusz kwasniewski <[email-masked]>
Date: Tue, 15 Oct 2002 09:19:43 +0200 (MET DST)

Hi,

to my knowledge, the heating phase in MD calcs is needed to equilibrate the
energy (or temperature) of the system to the given temperature. The
equilibration time
should not be taken too small, but this depends on the system you're
considering.

If you're interested in how a system behaves at a specific temperature, you
should
not take this equilibration time into consideration.

Hope this helps !
Serge

___________________________________________________

	Sergiusz Kwasniewski
	LUC SBG/TS
	Universitaire Campus Gebouw D
	3590 Diepenbeek
	BELGIUM

	tel(direct): 032 (0)11/268315
	fax	   : 032 (0)11/268301
	email      : [email-masked]
	http://www.luc.ac.be/TheoChem
___________________________________________________