AMBER Archive (2003)

Subject: AMBER: mm_pbsa crg file

From: kbyun_at_wesleyan.edu
Date: Mon Oct 13 2003 - 12:24:15 CDT

Hi,
I'm using mm_pbsa for protein-rna complex. I added
charges for rna RC, RA, RU, RG. The net charge on each
residue is -1. When I look at the delphi output file
generated, it gives me a warning that the net charges
on each of these residues is -0.5 as determined by
delphi. In my crg file, I added up the partial charges
and it adds to -1 so I don't know why I am getting this
warning. Could you please describe how I should add
these charges so that delphi can read it correctly?

Thanks very much,

Suzie Byun

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