AMBER Archive (2006)

Subject: AMBER: SURFTEN in GB (mm_pbsa calculations)

From: Shuting Wei (gtg549i_at_mail.gatech.edu)
Date: Thu Aug 03 2006 - 14:18:10 CDT

Hello, all

I am tring to calculate the GB energy with mm_pbsa for a system with
acetone as solvent. As i know, the SURFTEN = 0.0072 is used for
system with water as solvent. How can i find out the correct value
for SURFTEN for system containing acetone solvent? Also, for the
calculation for SASA, is the value of SASA correct if i use LCPO or
molsurf method for the calculation of acetone system?

Thank you in advance,

Shuting Wei

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