Dear AMBER Users:
If there's only one snapshot when performing MM/PBSA calculation for the
binding free energy, I think it's necessary to minimize the structure to
local minimum to obtain the lowest energy. However, when there's a MD
trajectory for one to evaluate the binding free energy, no
energy-minimization will be performed for MM,GB, and PB calculations. My
question is, why not minimize the snapshots until convergence before
MM,GB,PB,NM calculations? Thanks in advance!
Best Regards!
Liu
--
JunJun Liu
College of Chemistry
Central China Normal University
WuHan 430079
P.R. China
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Received on Tue Jul 26 2005 - 16:53:03 PDT
