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@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-requ...@gromacs.org. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
