[gmx-users] rlist

[Faezeh Pousaneh]

Hi Mark,
I implement a pseudo hard sphere potential, (LJ form potential with powers
50, 49 instead of 12,6), wiht parameter sigma and epsilon parameters and
vdW cut-off=sigma.

I used Gromacs for this and is working properly for the first step. Do you
then have an idea how big should be rlist then?


Best regards


On Tue, Jan 16, 2018 at 12:51 PM, Mark Abraham <mark.j.abraham at gmail.com>
wrote:

> Hi,
>
> That depends on what model you want to implement - rlist sets the radius
> within which particles/groups will be placed in the neighbour list. There's
> further requirements based on the other elements of the simulation with
> which it has to interact, so for user tables, the group scheme is needed,
> which means you won't have both an efficient simulation and a buffered
> list.
>
> If you're still trying to implement hard spheres with GROMACS, then as (I
> think) I've said before, you should consider alternative software (not that
> I have any insight about what might work better).
>
> Mark
>
> On Mon, Jan 15, 2018 at 11:26 AM Faezeh Pousaneh <fpoosaneh at gmail.com>
> wrote:
>
> > Hi,
> >
> > I have a user-potential for vdw and coulomb (PME-user). I use vdW and
> > columnb cutoffs= 0.3 and 0.5 respectively. What should be the value of
> > rlist?
> >
> > sorry, I could not find in manual.
> >
> > Best regards
> > --
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