Hi,
PME-switch does not shift, it only switches.
It does not make sense to use plain PME with a cut-off,
but also this in impossible with the way the Gromacs innerloops work.
For a detailed (and long) discussion on this topic see:
http://bugzilla.gromacs.org/show_bug.cgi?id=196
Berk.
From: [EMAIL PROTECTED]
To: [email protected]
Date: Mon, 21 Jul 2008 16:00:26 -0400
Subject: [gmx-users] How to modify code so that rlist > rcoulomb
Hi Berk,
Thanks for your response. I am trying to simulate the following options,
ns_type = gridrlist = 3.2coulombtype = pmercoulomb
= 1.0vdw-type = cut-offrvdw = 3.0fourierspacing =
0.12pme_order = 4ewald_rtol = 1e-5optimize_fft = yes
I tried the following with gromacs 3.3.99_development_200800503,
ns_type = gridrlist = 3.2coulombtype =
pme-switchrcoulomb = 1.0rcoulomb_switch = 0.0vdw-type = shiftrvdw
= 3.0rvdw_switch = 0.0fourierspacing = 0.12pme_order =
4ewald_rtol = 1e-5optimize_fft = yes
and it works. I want something similar to PME-Switch (rlist > rcoulomb) but
without shifting the real space coulomb part. Is this possible? When I try the
option rcoulomb_switch > rcoulomb, it gives an error.
Thanks,Jeetain
> Hi,
> 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.
>
> Berk.
> 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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