AMBER Archive (2006)

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

From: James W (
Date: Tue Mar 28 2006 - 21:44:42 CST

> 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 (

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