[gmx-users] vdwtype = cut-off

Carla Jamous carlajamous at gmail.com
Tue Oct 11 11:20:59 CEST 2011

Hi everyone,

I ran my simulations with these parameters:

nstlist             =  10
ns_type             =  grid
rlist               =  0.9
coulombtype         =  PME
rcoulomb            =  0.9
vdwtype             =  cut-off
rvdw                =  1.2

Apparently, in Gromacs, when using vdwtype =  cut-off, the potential changes
discontinuously. However, I have a constant LJ(SR) energy and a constant
LJ(LR) energy, although I didn't use either Switch or Shift. Please can
anyone explain how does the cut-off really works in Gromacs and whether my
simulations are correct or not?


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