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

XAvier Periole x.periole at rug.nl
Mon Dec 21 08:55:32 CET 2009

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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