[gmx-users] nstlist with vdw only
nicolas-schmidt at gmx.de
Tue Aug 21 08:08:21 CEST 2007
Would't this mean, that molecules could suddenly appear and lead to a
discontinuity in the LJ-potential?
Or in what way should I modify the r_vdw according to what rlist? I
wanna end with a cut-off of the LJ-potentail around 1.75nm.
Thanks in advance
Erik Lindahl wrote:
> Hi Nicholas,
> nstlist=1 means you recalculate the neighborlist every single step,
> which will be quite expensive.
> Depending on the type of system and temperature you are simulation you
> probably want to start somewhere around nstlist=10.
> On Aug 20, 2007, at 10:26 PM, Nicolas Schmidt wrote:
>> Hello again,
>> just a quick question:
>> my simulation runs with vdwtype = cut-off and no charges, so in my
>> understanding I can set rcoulomb to whatever I want, since there is
>> nothing that's got to be calculated.
>> Within this configuration (rlilst = r_vdw, nstlist = 1) up to 50% of
>> the computation-time is used for ns-pairs, only 30-35% for LJ. Am I
>> doing something wrong here? How can this be done more efficient.
>> Thanks to everyone
>> posted the .top and .mdp file along with my output-file
>> Psssst! Schon vom neuen GMX MultiMessenger gehört?
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