AMBER Archive (2007)

Subject: AMBER: PDB file with charge and size in mm_pbsa calculations

From: Wang, Xuelin (Xuelin.Wang_at_stjude.org)
Date: Fri Mar 30 2007 - 09:13:58 CST

Hi, amber users:

I am running mm_pbsa calculation to calculate binding energy. I use DelPhi to calculate salvation energy. I got a warning that my charge file may not be correct. I want to check what's wrong with it. According to DelPhi manual, DelPhi can generate a modified PDB file with Charge and Size. I want to know where I can find it. or anyone can tell me how to modify mm_pbsa script to generate it.

Thanks
Xuelin

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