| 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 }
sorry for the continuation of this detail... jacob
On Nov 19, 2009, at 10:11 AM, Axel Arnold wrote: On Thursday 19 November 2009 09:45:50 am Jacob Kirkensgaard wrote: Hi Olaf
this is probably a stupid question, but how do you actually specify r_cut
for the harmonic potential? From the documentation you can only specify the
prefactor and the equlibrium bond length it seems. I use harmonic bonds or
FENE together with tabulated potentials where the cutoff is set by the
maximal distance tabulated but does that influence the cutoff for the
bonds? Is it set with the integrator or how?
Hi Jacob, the cutoff is an optional third parameter of "inter x harmonic"; seems this is missing in the user's guide, it is just documented with the "inter x harmonic" command... Many regards, Axel -- Dr. Axel Arnold Schloss Birlinghoven 53754 St. Augustin, Germany Tel. +49 2241 14 2575
|