On Wed, May 27, 2009 at 3:05 PM, Jussi Lehtola wrote:
> On Wed, 2009-05-27 at 14:33 +0200, Yan Chai wrote:
>
> > It seems that in the twin range cut-off method, rlist does not only
> > play a role as a cut-off for neighbor searching, but also as a cut-off
> > for short-range interactions. Do I und
se in the system.
Therefore twin-range cut-off should not be used for Coulomb interactions,
only for Lennard-Jones, where the forces are anyhow very small.
We might consider implementing a proper multiple time step integrator for
version 4.1 or 4.2.
Berk
> Subject: Re: [gmx-users] Twin range c
On Wed, 2009-05-27 at 14:33 +0200, Yan Chai wrote:
> It seems that in the twin range cut-off method, rlist does not only
> play a role as a cut-off for neighbor searching, but also as a cut-off
> for short-range interactions. Do I understand correctly?
If you're using Coulombic cutoffs, then yes.
On Wed, May 27, 2009 at 1:36 PM, Jussi Lehtola wrote:
> In the twin range method [1] interactions that are in the range
> rlist..rvdw are only calculated during neighborlist updates. In the mean
> time they are considered to stay constant.
>
> The idea behind this is that when r>rlist the interac
On Wed, 2009-05-27 at 11:00 +0200, Yan Chai wrote:
> If my understanding above is correct, it seems that the concept or
> the algorithm of neighborlist for the twin range cut-off's in Gromacs
> is different from the original concept of Verlet neighborlist which is
> discussed in the textbook on
Dear Gromacs users,
I have a question about the twin range cut-off's in Gromacs.
If I choose vdwtype as Cut-off, the manual on run parameters tells me
that I need to choose rvdw>=rlist in this case. I have read the section on
the treatment of cutoffs in the manual and also the mailing lis
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