Una,<br>
<br>
With PME, you don't have to have rlist<rvdw. You might, however,
want to have rlist slightly larger than rvdw. You don't have to, but
since the neighbor list is only updated every nstlist steps, if rlist
is the same as rvdw, you can run into the situation where an atom has
moved inside the vdw cutoff in a couple of steps, but your calculation
doesn't realize it has moved inside the cutoff until after nstlist
steps. You can solve the problem, of course, by using nstlist=1, but
that could slow things down a lot, so it may be better to simply use,
say, rlist=1.1 and rvdw=1.0 so atoms appear in the neighbor list before
getting counted for vdw interactions.<br>
<br>
David<br>
<br><br><div><span class="gmail_quote">On 1/24/06, <b class="gmail_sendername">Una Bjarnadottir</b> <<a href="mailto:una.bjarnadottir@ucd.ie">una.bjarnadottir@ucd.ie</a>> wrote:</span><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">
Dear all,<br><br>Just to have the content of this discussion clear<br><a href="http://www.gromacs.org/pipermail/gmx-users/2004-August/011683.html">http://www.gromacs.org/pipermail/gmx-users/2004-August/011683.html</a><br>
and all other discussion on this matter.<br><br>When using coulombtype = PME and vdw-type = Cut-off is it alright to<br>have the;<br><br>rlist=rvdw=rcoulomb = 1<br>rvdw-switch=rcoulomb-swithc = 0<br><br>Or does it have to be;
<br><br>rlist=rcoulmb = 0.9 and rvdw = 1.4<br><br>Is the 2nd thing only for cut-off but not for PME?<br><br>Thanks in advance for any replies, this is confusing me a lot.<br><br>Una<br><br><br><br>_______________________________________________
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