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>