AMBER Archive (2009)
Subject: [AMBER] problem of PBCAL/GB
From: Qinghua Liao (fantasticqhl_at_yahoo.com)
Date: Tue Sep 08 2009 - 00:05:37 CDT
Dear amber users,
In the course of mm_pbsa online, http://ambermd.org/tutorials/advanced/tutorial3, in the final results of mm_pbsa, the value of PBCAL is 944.49. Why is it positive? Is that right? While PBCAL/GB is explained as the electrostatic contribution to the solvation free energy calculated by PB or GB respectively. I am just confused, could somebody help me? Thanks in advance!
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