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