AMBER Archive (2007)

Subject: Re: AMBER: nscm in simulation annealing

From: David A. Case (case_at_scripps.edu)
Date: Thu Apr 12 2007 - 19:05:01 CDT

On Thu, Apr 12, 2007, Hu, Shaowen (JSC-SK)[USRA] wrote:

> Thank you very much, Dr. Case. I am using AMBER 9. However, I can not
> find the restriction. With ntt=3, if I did not set nscm=0, the default
> value is 1000.

Yes, but nscm only repositions the center of mass; it does not modify the
velocities. We would need more information about why or how you think the
temperature behavior is odd. Be sure to state what value of gamma_ln you are
using, how big the system is, and how you monitored behavior.

....dac

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