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Re: [ESPResSo] Bond Broken & NPT Simulations
From: |
Axel Arnold |
Subject: |
Re: [ESPResSo] Bond Broken & NPT Simulations |
Date: |
Thu, 19 Nov 2009 14:47:17 +0100 |
User-agent: |
KMail/1.9.10 |
On Thursday 19 November 2009 02:21:20 pm Jacob Kirkensgaard wrote:
> and apparently the r_cut value for the harmonic potential should be set
> negative, as -r_cut ??
>
> from harmonic.h: default is -1 it seems
> if (argc<4) {
> 00060 r_cut=-1;
> 00061 } else if (! ARG_IS_D(3, r_cut)) {
> 00062 Tcl_AppendResult(interp, "r_cut should be DOUBLE", (char *)
> NULL); 00063 return TCL_ERROR;
> 00064 }
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