Hi all,<br><br>I am trying to run simulation in vaccum using the the changes shown below to the usual mdp file. <br>pbc = no<br><br>;coulombtype = PME <br>;vdw-type = Shift <br><br>
; Cut-offs<br>rlist = 0 <br>rcoulomb = 0<br>rvdw = 0 <br><br><br>nstlist = 0 <br>ns_type = simple<br><br>Can anyone help me with some short questions please?<br>
<br>1- for pbc=no, I need to comment <br><br>;coulombtype = PME <br>
;vdw-type = Shift <br><br>so it defaults to vdw-type = Cut-off which are not suitable algorithms. Is using cut offs justified for in vacu runs? <br><br><br>2- I am not clear about using infinite cutoffs. Why one refers to infinite cutoffs when <br>
<br>rlist = 0 <br>
rcoulomb = 0<br>
rvdw = 0 ?<br><br>My understanding is that this settings means zero cutoff i.e no interaction is calculated. Why does this setting refer to infinite rc?<br><br><br><br>Thanks for your guidence,<br>Best <br>
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