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? Thanks Carla
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