[gmx-users] Why density increase with increasing the cutoff length?

Arden Perkins perkina2 at eou.edu
Mon Dec 21 10:25:41 CET 2009

>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.

Arden Perkins

On Sun, Dec 20, 2009 at 11:03 PM, Yanmei Song <ysong30 at 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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