Re: Turning off Electrostatics Completely

From: David Tanner (guacamoleo_at_gmail.com)
Date: Thu Feb 24 2011 - 18:50:56 CST

You could check to see if namd has a dielectric parameter which could
be manipulated (set very high).

~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
David E. Tanner
Theoretical and Computational Biophysics Group
3159 Beckman Institute
University of Illinois at Urbana-Champaign
405 N. Mathews
Urbana, IL 61801
http://www.linkedin.com/in/davidetanner
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On Feb 24, 2011, at 4:05 PM, gaborekt_at_duq.edu wrote:

Hello,

I am wondering if anyone can tell me if there is a way to completely
turn
off electrostatics during a simulation in NAMD. From what I've read in
the UG, it seems that electrostatics can only be implemented in a
truncated fashion with cutoff and fully with PME. Yet I haven't found a
way to completely turn off electrostatics without affecting VDW or any
other energies. I suppose I can go back and recreate the topology for
my
system by eliminating charges, but I was hoping that there would be an
easy way to turn off electrostatics without having to do that. Any help
is appreciated!

Best,
Tim G

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