Dear users, I have two configuration as the following related to Neigborsearching, Electrostatics and vdw options. I checked the literature: Generally the rlist, rcoulomb and rvdw have used as the following. rlist=1 rcoulomb=0.8 rvdw=1.4
*Is there much difference between the following two options in the calculation/the results? Is there one significant difference between the two options. If yes, then what is it? What is relationship between rlist, nstlist and rvdw/rcoulomb?* Furthermore, fourierspacing = 0.16 or fourierspacing = 0.12 *difference between these two options?* *1.choice* ..... ; NEIGHBORSEARCHING PARAMETERS nstlist = 5 ns-type = Grid pbc = xyz *rlist = 1.0 * ; OPTIONS FOR ELECTROSTATICS AND VDW coulombtype = PME pme_order = 4 fourierspacing = 0.16 *rcoulomb = 1.0* vdw-type = Cut-off *rvdw = 1.0* ... *2.choice* .. ; NEIGHBORSEARCHING PARAMETERS nstlist = 5 ns-type = Grid pbc = xyz *rlist = 0.9 * ; OPTIONS FOR ELECTROSTATICS AND VDW coulombtype = PME pme_order = 4 fourierspacing = 0.16 *rcoulomb = 0.9 * vdw-type = Cut-off *rvdw = 1.4 * ... Thanks in advance -- Ahmet Yıldırım
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