[gmx-users] vdw-modifier in GROMACS 4.6.1.

[Chrisostomos Batistakis]

Well, I haven't try it but I will.
But indeed, it shouldn't give any difference. I agree the documentation
needs to be improved there.

Tommy


2013/4/11 Mark Abraham <mark.j.abraham at gmail.com>

> It probably shouldn't do anything. However, at least the documentation
> should be better here. Does it work? Does it differ from
> vdw-type= Switch
> vdw-modifier=None?
>
> Mark
>
>
> On Thu, Apr 11, 2013 at 2:13 PM, Chrisostomos Batistakis <
> tomyvanbatis at gmail.com> wrote:
>
> > Dear all
> >
> > I have started simulations with the GROMACS 4.6.1, but I am bit confused
> > with the application of the vdw-modifier. As far as I understand, in the
> > case of :
> >
> > vdw-type= cut-off
> > vdw-modifier-Potential-Shift
> >
> > the result will be a LJ potential shifted by a constant in order to be
> zero
> > at the cut-off distance. But in the case where:
> >
> > vdw-type= Switch
> > vdw-modifier-Potential-Shift
> >
> > the Switch function already  modifies the potential and the forces in
> order
> > to smoothly go to zero between the rvdw-switch and rdvw distances..
> > What is then the role of the vdw-modifier in the latter case?
> >
> > Thanks in advance
> > Tommy
> > --
> > gmx-users mailing list    gmx-users at gromacs.org
> > http://lists.gromacs.org/mailman/listinfo/gmx-users
> > * Please search the archive at
> > http://www.gromacs.org/Support/Mailing_Lists/Search before posting!
> > * Please don't post (un)subscribe requests to the list. Use the
> > www interface or send it to gmx-users-request at gromacs.org.
> > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
> >
> --
> gmx-users mailing list    gmx-users at gromacs.org
> http://lists.gromacs.org/mailman/listinfo/gmx-users
> * Please search the archive at
> http://www.gromacs.org/Support/Mailing_Lists/Search before posting!
> * Please don't post (un)subscribe requests to the list. Use the
> www interface or send it to gmx-users-request at gromacs.org.
> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
>