AMBER Archive (2004)

Subject: AMBER: About DelPhi and GRASP

From: Ilyas Yildirim (yildirim_at_pas.rochester.edu)
Date: Wed Jun 02 2004 - 23:10:07 CDT

Dear all,

I am trying to create electrostatic isopotential surfaces using GRASP.
There are two ways to define the charges: Either to create a .crg charge
file or put the charge information in the .pdb file (below the 61-67
columns in the .pdb file) I first tried to put the charge informations in
the .pdb file, but I could not create the contours. Then, I created the
.crg charge file, and it worked. Could anyone of you know what the problem
might be for the first way not to work? Is there any trick or hint
that I might be missing? Thanks in advance.

Best, 

-- 
  Ilyas Yildirim
  ---------------------------------------------------------------
  - Department of Chemisty       - Home Address:                -
  - University of Rochester      -                              -
  - Hutchison Hall, Office B10   - 60 Crittenden Blvd. Apt. 232 -
  - Rochester, NY 14627-0216     - Rochester, NY 14620          -
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  - Homepage: http://www.pas.rochester.edu/~yildirim/           -
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