On 12/21/09 8:55 AM, XAvier Periole wrote:
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.
In general I agree, however for some popular force fields like OPLS this
is not so well-defined. Jorgensen uses different cut-offs in different
papers.
Using PME and dispersion correction means you are almost independent of
the cut-off length (if they are not too short). Typically 1 nm and
upwards will give you the same results with these settings.
If you're using plain cut-offs or RF you're on your own.
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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