AMBER Archive (2002)

Subject: temperature control

From: Jerry wu (jerrywu66_at_hotmail.com)
Date: Mon Jan 14 2002 - 21:55:16 CST

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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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