From what my Professor told me it is my understanding that cutoff
length is somewhat a trade-off between accuracy of the simulation
and length of time to generate the simulation. A higher cut-off
indicates more accuracy but will take longer to simulate. I use low
cut-offs for less important simulations like energy minimizations.
An increase in density would mean a larger number of simulated
molecules and therefore a need for a higher cut-off for more
accurate data. That is my best theory anyway.
This point of view implies that the potentials used are perfect and
then indeed the
longer cutoff you use the more accurate your interactions energies
become.
You have to consider that current potential are parameterized to
reproduce some
data (structural and thermodynamics experimental data) and this using a
given cutoff. Modifying the cutoff means that you modify the potential
and
therefore the model will not necessarily (and most often) fit the
experimental
data anymore.
Arden Perkins
On Sun, Dec 20, 2009 at 11:03 PM, Yanmei Song <yson...@asu.edu> wrote:
Dear Users:
Anyone can explain why the density of the water models increase with
increase the cutoff length. I tried a couple water models in
reaction-field, PME simulations.The cutoff length ranged from 0.9 to
1.5. They all show the same trend. Then there must be some reasons.
Anyone can tell me why?
--
Yanmei Song
Ph.D. Candidate
Department of Chemical Engineering
Arizona State University
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