Re: temperature control

From: Michael G Cooney <chemgc_at_panther.Gsu.EDU>
Date: Tue 5 Feb 2002 14:15:58 -0500 (EST)


There is an option for temperature "ramping" during MD to control the rate
of temp. increase/decrease, e.g. for simulated annealing. The flag is
NMROPT=1, and you can find some examples in the tutorials on the AMBER web
site ( Though I have not tried this at
temps. as high as 373K, it does work to hold the temp. constant as well as
to change it. I can send an input file later if necessary but I hope the
tutorial helps on this. Good luck!

Michael G. Cooney
Postdoctoral Associate
Dept. of Chemistry
Georgia State University
Atlanta, GA 30303 USA

On Tue, 15 Jan 2002, Jerry wu wrote:

> Dear Ambers,
> I would like to ask for your kind help.
> I am trying to do MD simulation using Sander for higher temperature system
> such as 323K and 373K. How should I control and monitor the temperature
> during the calculation?
> In my calculation, I first use NVE ensemble to equilibrate the system to
> 323K and 373K, then run MD simulation at 323K and 373K using NPT ensemble.
> But during the MD calculation, the temperature can not keep fixed. Would you
> please help me out?
> YOUR help is greatly appreciated.
> Best wishes,
> Jerry
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Received on Tue Feb 05 2002 - 11:15:58 PST
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