Dear users,<br><br>I have two configuration as the following related to Neigborsearching, Electrostatics and vdw options. I checked the literature<span lang="en"><span>:<br>Generally the rlist, rcoulomb and rvdw have used as the following.<br>
rlist=1<br>rcoulomb=0.8<br>rvdw=1.4<br></span></span><br><b>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?</b><br>
<br>Furthermore,<br>fourierspacing = 0.16 <br>or<br>fourierspacing = 0.12<br><b>difference between these two options?</b><br><br><u><b>1.choice</b></u><br>.....<br>; NEIGHBORSEARCHING PARAMETERS<br>nstlist = 5 <br>
ns-type = Grid <br>pbc = xyz <br><b>rlist = 1.0 </b> <br><br>; OPTIONS FOR ELECTROSTATICS AND VDW<br>coulombtype = PME <br>
pme_order = 4 <br>fourierspacing = 0.16 <br><b>rcoulomb = 1.0</b><br>vdw-type = Cut-off<br><b>rvdw = 1.0</b><br>...<br><br><u><b>2.choice</b></u><br>
..<br>; NEIGHBORSEARCHING PARAMETERS<br>nstlist = 5 <br>ns-type = Grid <br>pbc = xyz <br><b>rlist = 0.9 </b> <br>
<br>; OPTIONS FOR ELECTROSTATICS AND VDW<br>coulombtype = PME <br>pme_order = 4 <br>fourierspacing = 0.16 <br><b>rcoulomb = 0.9 </b> <br>vdw-type = Cut-off <br>
<b>rvdw = 1.4 </b><br clear="all">...<br><br>Thanks in advance<br>-- <br>Ahmet Yýldýrým<br><br>