[AMBER] Temperature in TI run

From: Fabrício Bracht <bracht.iq.ufrj.br>
Date: Tue, 16 Oct 2012 15:49:36 -0300

Is it normal for the temperature to oscillate substantially in the
soft core region. I got these outputs from the mdout file of a TI run

 Softcore part of the system: 3 atoms, TEMP(K) = 660.04

And for the next output...

 Softcore part of the system: 3 atoms, TEMP(K) = 43.50

I have set for the temperature of the system to be 298 K ntt = 3 and
gamma_ln = 1

The system temperature seems to be in order, it oscillates around 298 K.

Thank you

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Received on Tue Oct 16 2012 - 12:00:07 PDT
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