Would it be all cut-offs: elect + vdW ? Or the increase is separate?
For your info the vdW are attractive potentials at long distances so
an increase of cutoff would result in an increase of attraction and
therefore to an increase of density!
This is one good illustration of the fact that you should not change
the cutoff values from the ones used for the parameterization of a
force field.
On Dec 21, 2009, at 8:03 AM, Yanmei Song 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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