AMBER Archive (2008)

Subject: AMBER: PCAL and polar contribution in the output file

From: Neha Gandhi (n.gandhiau_at_gmail.com)
Date: Fri Jun 13 2008 - 00:42:54 CDT

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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