[gmx-users] Turning off electrostatic or Van der Waals interactions

[Lee Soin]

Thanks!

2009/2/24 Berk Hess <gmx3 at hotmail.com>

> 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
> 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.
> --Omer.
>
>
> 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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-- 
Sun Li
Department of Physics
Nanjing University, China
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