Fw: AMBER: AMBER : About the kinetic energy and temperature (GBSA model)

From: James W <c00jsw00.nchc.org.tw>
Date: Wed, 29 Mar 2006 11:44:42 +0800

> Be sure you have some experience with an "ordinary" protein or nucleic acid,
> before embarking on a project where the initial structure might not be known
> so well.

Dear dac ,
I set the parameter of Temperature regulation(ntt=1 and temp0=300) equal to
"1" . It means that the temperature will be regulated around 300 K .And I
simulated my system again .The temperature is still very high ~ 5123 k . It's
 not reasonable .Why "Sander" didn't correct the temperature?Could you give me
more information about the temperature regulation ,such as an example ?
Y.T wang
National Center High-performance Computing (http://www.nchc.org.tw)
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Received on Sun Apr 02 2006 - 06:10:09 PDT
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