Re: [ESPResSo] Bond Broken & NPT Simulations

[Jacob Kirkensgaard]

Hi all

So when increasing the harmonic cutoff I experience the same as just posted by 
Michael on the Gay-Berne subject, namely that some of the bonds grow extremely 
long. I am using harmonic bonds together with the DPD setup - does that cause 
the problems you think? The increased range of the harmonic bond is passed on 
to the max_cut variable for example, does that influence the dpd_r_cut or how? 
All looks fine and I get very nice results - reproducing varius previously 
published stuff - when everything is with cutoff = 1. Any thoughts?

Jacob


On Nov 19, 2009, at 2:47 PM, Axel Arnold wrote:

> No. A negative r_cut means that the cutoff is ignored, which is the default. 
> In this case, the other potentials determine the cutoff, which probably 
> causes your problem. So, just try something like twice your LJ-cutoff or so.
> 
> Axel
> 
> 
> -- 
> Dr. Axel Arnold
> Schloss Birlinghoven
> 53754 St. Augustin, Germany
> Tel. +49 2241 14 2575
>