AMBER Archive (2007)

Subject: AMBER: Combining RESP with AM1-BCC

From: Ilyas Yildirim (yildirim_at_pas.rochester.edu)
Date: Fri Mar 23 2007 - 15:41:04 CST

Dear All,

I am wondering if we can combine RESP and AM1-BCC results of some parts of
a residue to create a modified residue. I have a big residue which has a
backbone part similar to CYS. What I wanna do is to use antechamber to
create the charges for all of the atoms except the backbone ones. I want
to use the original resp charges of the backbone atoms while bcc charges
for the rest of the atoms (in this residue). I know that charge methods
are just to mirror the electrostatic potentials, which means we can
have different charge distributions for a molecule that can create the
same electrostatic potential effects. If someone can direct me to some
papers/literature discussing this issue, I will greatly appreciate it.
Thanks.

Best, 

-- 
  Ilyas Yildirim
  ---------------------------------------------------------------
  - Department of Chemisty       -				-
  - University of Rochester      -				-
  - Hutchison Hall, # B10        -				-
  - Rochester, NY 14627-0216     - Ph.:(585) 275 67 66 (Office)	-
  - http://www.pas.rochester.edu/~yildirim/			-
  ---------------------------------------------------------------

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