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