[gmx-users] Regd. no PBC
feenstra at chem.vu.nl
Mon Sep 29 08:59:13 CEST 2003
> On Fri, 2003-09-26 at 22:16, Anjan Raghunathan wrote:
>> I'd like to know how the No Periodic Boundary Condition switch works. Does it blow up the system over time when dealing with electrostatic systems?Does the box size get updated every time step?Or is there some scheme to maintain the constant box size?
> it's a vacuum simulation, so your atoms/molecule may evaporate. box is
> not used for anything and e.g. pressure is meaningless.
> typical options are:
> nslist = 0
> rcoulomb = 0
> rlist = 0
> rvdw = 0
> this means no cut-off, and make a list only once. Very high performace
> simulations, but scaling as N^2.
Typically only usefulk when you really want a vacuum simulation, i.e. an
isolated protein without water. I don't think it works well if you use this
for e.g. a 'protein in a droplet' type of simulation.
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| _ _ ___,| K. Anton Feenstra |
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