[gmx-users] Turning off electrostatic or Van der Waals interactions
gmx3 at hotmail.com
Tue Feb 24 10:30:42 CET 2009
epsilon_r = 0
in your mdp file will turn off all electrostatics.
If you are concerned about efficiency, you should set all charges
in your topology to zero.
Date: Tue, 24 Feb 2009 09:49:25 +0200
Subject: Re: [gmx-users] Turning off electrostatic or Van der Waals interactions
From: omermar at gmail.com
To: gmx-users at gromacs.org
Why not create "dummy" topologies, without charges/vdw ?
Another option, which I am not sure of its effect, is, perhaps, to take extremely small cutoffs.
Lee Soin wrote:
I'm trying to rule out the effect of electrostatic or Van der Waals interactions while performing a simulation. Do you mean that I should modify the code and re-compile?
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