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
Nicolas
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.
Cheers,
Erik
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
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