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 < [email protected]> 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 [email protected] > 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 [email protected]. > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > -- gmx-users mailing list [email protected] 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 [email protected]. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
