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

Mark Abraham mark.j.abraham at gmail.com
Thu Apr 11 15:08:54 CEST 2013

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


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

More information about the gromacs.org_gmx-users mailing list