AMBER Archive (2004)

Subject: AMBER: Nose Hoover chain thermostat

From: Byungchan Kim (bk385_at_columbia.edu)
Date: Fri Jan 30 2004 - 19:35:08 CST

I have a general question about NVT dynamics using Nose Hoover chain
thermostating method.
1. Say, I want to set thermostat chain for each atom or each degree of
freedom.
Then, what thermostat frequency which will determine themostat mass should
I use? Is there any set rule for this?

2. Unless I use correct frequency, can't I see the conserved quantity
conserved?

I am looking forward to wise answers.

Thank you.

Byungchan Kim

-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber_at_scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo_at_scripps.edu