Re: AMBER: nscm in simulation annealing

From: David A. Case <>
Date: Thu, 12 Apr 2007 17:05:01 -0700

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.


The AMBER Mail Reflector
To post, send mail to
To unsubscribe, send "unsubscribe amber" to
Received on Sun Apr 15 2007 - 06:07:30 PDT
Custom Search