The unit of electrostatic energy in DelPhi is kT, so it will be easy for
you to convert to whatever temperature you want. In fact, the mm_pbsa
script has a default temperature of 300 K, which can be specified,
though not recommended, by the user. The file is:
$AMBERHOME/src/mm_pbsa/mm_pbsa_statistics.pm
at around line 50. Good luck, Frank
-----Original Message-----
From: Qing Zhang [mailto:qingzhang_nyu.yahoo.com]
Sent: Monday, February 02, 2004 2:54 PM
To: amber.scripps.edu
Subject: AMBER: temperature in DelPhi for MM-PBSA calculation
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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Received on Mon Feb 02 2004 - 23:53:00 PST
