Regarding mi experience with rigid_bond is very scarce.
However, some weeks ago, I just tried more "complex" geometries such as rigid rods and triangles. For one "molecule" there was no problem, the simulation runs fine, but, for more that one molecule I did not have success.
On Mon, Dec 17, 2012 at 10:52 AM, Olaf Lenz
<address@hidden> wrote:
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Hi!
On 12/17/2012 05:31 PM, Salvador H-V wrote:
> I am trying to compile ESPResSo 3.1.1 with BOND_CONSTRAINT feature
> activated in order to use rigid_bond.
.
.
.
> #define GAY_BERNE
.
.
.
> Although in myconfig.h file there is no ROTATION feature I am
> getting errors during compilation.
The Gay-Berne-potential is a nonisotropic potential, and it implies the
feature "ROTATION", so it is automatically turned on. ROTATION in turn
cannot be used together with BOND_CONSTRAINT.
Please note also that the BOND_CONSTRAINT feature is badly tested. The
person who has provided the code has not really written any
documentation, and none of the current core developers has ever used it.
So we advise you to be extra careful when using the feature and to
cross-check your results carefully.
If you are successful in using it, we would be happy to hear about it!
Olaf
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Dr. rer. nat. Olaf Lenz
Institut für Computerphysik, Allmandring 3, D-70569 Stuttgart
Phone: +49-711-685-63607
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--
=o=o=o=o=o=o=o=o=o=o=o=o=o=o=o=o=o=o=o
Dr. Salvador Herrera-Velarde
Simulacion Computacional de Materia Condensada Blanda
Sub-Direccion de Investigacion y Posgrado
Instituto Tecnologico de Xalapa (ITSX)
Profesor-Investigador
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