Hi,
Setting
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.
Berk
Date: Tue, 24 Feb 2009 09:49:25 +0200
Subject: Re: [gmx-users] Turning off electrostatic or Van der Waals
+0200
Subject: Re: [gmx-users] Turning off electrostatic or Van der Waals
interactions
From: omer...@gmail.com
To: gmx-users@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
Hi!
Is there an option to turn off electrostatic or Van der Waals interactions
in GROMACS?
--
Sun Li
Department of Physics
Nanjing University, China
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Lee Soin wrote:
Hi!
Is there an option to turn off electrostatic or Van der Waals
interactions in GROMACS?
Look into the free energy code; if this is not your intent, be more specific
with what you are trying to do.
-Justin
--
Sun Li
Department of Physics
Nanjing University, China
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?
2009/2/23 Justin A. Lemkul jalem...@vt.edu
Lee Soin wrote:
Hi!
Is there an option to turn off electrostatic or Van der
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?
No, I mean use the free energy options in the .mdp file. You may be able to use
a B-state in the
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.
--Omer.
Lee Soin wrote:
I'm trying to rule out the effect of electrostatic or Van der Waals
interactions while performing a simulation. Do
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