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
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