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Re: [ESPResSo] Bond Broken & NPT Simulations
From: |
Jacob Kirkensgaard |
Subject: |
Re: [ESPResSo] Bond Broken & NPT Simulations |
Date: |
Fri, 20 Nov 2009 10:35:11 +0100 |
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
>
[ESPResSo] Checkpoint- NPT Simulations, Salvador Herrera Velarde, 2009/11/19