Re: [ESPResSo] Bond Broken & NPT Simulations

[Axel Arnold]

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