Subject: Molecular Dynamics questions

From: [email-masked] (Teerakiat Kerdcharoen)
Date: Tue, 23 Nov 1993 11:01:26 +0100 (NFT)

Dear CCL fellows, 
	I am writing an MD program and here comes some questions.
	To my experience, the average temperature tends to raise
up gradually in a simulation resulting in the increasing of total
energy. 

        1) Is it possible to apply a "scaling temperature" algorithm
to control the temperature range ( my MD is NVE ) ? To my idea,
scaling the velocities cause the deviation of the p-q coordinate 
( generalized momentum-generalized coordinates ) in the phase space.
The trajectories are therefore deviated, is it true ? How to scale
both velocities and coordinates to keep the correct trajectories and
p-q coordinates in the phase space ?
	2) Is it possible to apply an "external bath" in which is 
generally used with NVT ensemble to an NVE ensemble ?
	
	Thanks a lot in advance.
						best wishes,
						T.K.Noy