AMBER Archive (2007)

Subject: RE: AMBER: nscm in simulation annealing

From: Hu, Shaowen (JSC-SK)[USRA] (Shaowen.Hu-1_at_nasa.gov)
Date: Fri Apr 13 2007 - 15:13:07 CDT

Dear Dr. Case,

Thanks for your response. I do not know why either. But this is not what
I most concerned. I am expecting to know why nscm should be set to 0
when ntt=3.

Thanks,
Shaowen

-----Original Message-----
From: owner-amber_at_scripps.edu [mailto:owner-amber_at_scripps.edu] On Behalf
Of David A. Case
Sent: Friday, April 13, 2007 2:48 PM
To: amber_at_scripps.edu
Subject: Re: AMBER: nscm in simulation annealing

On Fri, Apr 13, 2007, Hu, Shaowen (JSC-SK)[USRA] wrote:
>
> There is "RE_POSITION Moving by" messages every nscm step in my
output.

This indicates the the coordinates are changed, but the velocities are
not changed. It is still not clear why (or even if) you are seeing
differences in the temperature control depending on what value of nscm
you use.

....dac

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