AMBER: PDB file with charge and size in mm_pbsa calculations

Contemporary messages sorted: [ by date ] [ by thread ] [ by subject ] [ by author ] [ by messages with attachments ]

From: Wang, Xuelin <Xuelin.Wang.stjude.org>
Date: Fri, 30 Mar 2007 10:13:58 -0500

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

-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber.scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo.scripps.edu
Received on Sun Apr 01 2007 - 06:07:42 PDT