AMBER: PCAL and polar contribution in the output file

From: Neha Gandhi <n.gandhiau.gmail.com>
Date: Fri, 13 Jun 2008 13:42:54 +0800

Hi All,

In MM-pbsa analysis, the ouput consists of corrected reaction field
energy. I am able to calculate non-polar contribution which is
PBSUR=surface area*0.00542+0.92. Where is the electrostatic solvation
energy in the output file such as snapshot_rec.all.out? I cannot
correlate PBCAL with corrected reaction field energy. I appreciate if
somebody can help me to calculate PBSOL for each snapshot. How PBCAL
and corrected reaction field energy are related? 


-- 
Regards,
Neha Gandhi,
School of Biomedical Sciences,
Curtin University of Technology,
GPO Box U1987 Perth,
Western Australia 6845
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Received on Sun Jun 15 2008 - 06:07:45 PDT
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