Hi Berk,
Thanks for your response. I am trying to simulate the following options,
ns_type = grid
rlist = 3.2
coulombtype = pme
rcoulomb = 1.0
vdw-type = cut-off
rvdw = 3.0
fourierspacing = 0.12
pme_order = 4
ewald_rtol = 1e-5
optimize_fft = yes
I tried the following with gromacs 3.3.99_development_200800503,
ns_type = grid
rlist = 3.2
coulombtype = pme-switch
rcoulomb = 1.0
rcoulomb_switch = 0.0
vdw-type = shift
rvdw = 3.0
rvdw_switch = 0.0
fourierspacing = 0.12
pme_order = 4
ewald_rtol = 1e-5
optimize_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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