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

David van der Spoel spoel at xray.bmc.uu.se
Mon Dec 21 08:48:45 CET 2009

On 12/21/09 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
Van der Waals interactions. I guess you have not turned on the 
dispersion correction. If you do the effect should be far less.

David van der Spoel, Ph.D., Professor of Biology
Molec. Biophys. group, Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone:	+46184714205. Fax: +4618511755.
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se

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