AMBER Archive (2004)

Subject: AMBER: temperature in DelPhi for MM-PBSA calculation

From: Qing Zhang (qingzhang_nyu_at_yahoo.com)
Date: Mon Feb 02 2004 - 16:54:05 CST

Dear Amber users:

I used DelPhi for computing polar solvation free
energy in MM-PBSA module, and just find out that
DelPhi results are based on 25 Celsius temperature
(298 K, set in DelPhi's source code). My systems were
simulated at 0 Celsius in Amber and I have already
computed the solvation free energies. Is there any
easy way to adjust the values of these energies
correctly due to the temperature difference? I don't
wanna go though the time-consuming energy computations
again.

Thanks,

Qing Zhang

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