taupt: time constant for heat bath coupling for the SOLUTE

From: Qing Zhang <qingzhang_nyu_at_yahoo.com>
Date: Fri 21 Jun 2002 16:44:55 -0700 (PDT)

Dear Amber users:

I want to accurately calculate a system's free energy
using MM-PBSA method in Amber after Molecular
dynamics. My question is how to give proper values for
"taupt" at different stages of MD (heatup, constant
pressure, ..., production dynamics)? "taupt" seems to
have a large effect on the fluctuations of energies.

Thanks a lot,


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Received on Fri Jun 21 2002 - 16:44:55 PDT
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