Gay-Berne potential and fix rigid command

LAMMPS LAMMPS Mailing List Mirror
1

Dear LAMMPS users and developers,

I am new to LAMMPS and I would like to perform coarse grain molecular dynamics simulations of clay using composite particles and the Gay-Berne potential.

Does anyone have experience in using the Gay-Berne potential along with the fix rigid command? My idea is to “glue” two Gay-Berne ellipsoids together but I am not sure if this is a viable implementation in LAMMPS.

Thanks in advance for your suggestions.

Kind regards,

Sara Bandera

2

Dear LAMMPS users and developers,

I am new to LAMMPS and I would like to perform coarse grain molecular dynamics simulations of clay using composite particles and the Gay-Berne potential.

Does anyone have experience in using the Gay-Berne potential along with the fix rigid command? My idea is to “glue” two Gay-Berne ellipsoids together but I am not sure if this is a viable implementation in LAMMPS.

Thanks in advance for your suggestions.

yes, it should work. but rather than depending of the say-so of some
random person on the internet, i recommend you construct some very
simple test systems, where you can manually verify, that LAMMPS does
what it should be doing. :wink:

good luck,
      axel.

3

Dear Axel,

Thanks for the reply. Yes, my idea was to build an extremely simple system, but I had some errors and I wanted to make sure that these errors didn’t depend on the fact that I was violating something in LAMMPS.

Best,

Sara

4

sara,

it is almost always better to provide this kind of explanation (and
the error messages) instead of asking a very generic question.
you are much more likely to get help and often much more specific help
and explanations of what happened or what to do to avoid the error.

axel.

5

Greetings,
what are the specific errors?