Hi everyone,<br><br>I ran my simulations with these parameters:<br><br>nstlist = 10<br>ns_type = grid<br>rlist = 0.9<br>coulombtype = PME<br>rcoulomb = 0.9<br>vdwtype = cut-off<br>
rvdw = 1.2<br><br>Apparently, in Gromacs, when using vdwtype = cut-off,
        
        
        
        <style type="text/css">pre.cjk { font-family: "DejaVu Sans",monospace; }p { margin-bottom: 0.21cm; }</style>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?<br>
<br>Thanks<br><br>Carla<br>