[gmx-users] How to modify code so that rlist > rcoulomb

Berk Hess gmx3 at hotmail.com
Mon Jul 21 17:58:28 CEST 2008


You did not specify for which type of vdw and electrostatics you want this option.
For plain cut-off's it does not make sense.
In version 3.3 you can do what you want with the shift and switch options.

In the CVS version there are also Reaction-Field-zero and PME-Switch.


> From: jeetain at gmail.com
> To: gmx-users at gromacs.org
> Date: Sat, 19 Jul 2008 16:38:59 -0400
> Subject: [gmx-users] How to modify code so that rlist > rcoulomb
> Hi All,
> I want to simulate a system for which rvdw > rcoulomb and to account  
> for LJ interactions correctly rlist should be greater than rvdw (if  
> nstist != 1). For current gromacs setup rlist should be equal to  
> rcoulomb. I searched the mailing list and there has been several  
> discussions related to this issue such as,
> http://www.gromacs.org/pipermail/gmx-users/2006-July/022804.html
> I was wondering if anyone has implemented something already so that a  
> system with,  rlist > rvdw > rcoulomb, can be simulated without any  
> problem. Can anyone please guide me what files / variables should be  
> changed to implement this.
> Thanks,
> Jeetain 
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