Gay-Berne + Wall/lj126

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1

Hello,

I was testing the Gay-Berne particle interaction with the wall/lj126. I found that the interaction energy is calculated from COM position of the aspherical particle with the wall. Is it correct? If so this should be rectified to handle aspherical particles.

Regards

Vishwas

2

Hello,

     I was testing the Gay-Berne particle interaction with the wall/lj126. I
found that the interaction energy is calculated from COM position of the
aspherical particle with the wall. Is it correct?

yes, that is the documented and expected behavior. after all, the
style is called wall/lj126 and not wall/gb

If so this should be rectified to handle aspherical particles.

certainly, and you are most welcome to contribute the wall/gb style
that you are going to implement to serve your need. a lot of the code
in LAMMPS came into existence just that way. this is why LAMMPS is
open source and why it doesn't cost you a single rupee (or whatever is
your local currency). more information on how to adapt LAMMPS for
your needs can be found here:
http://lammps.sandia.gov/doc/Section_modify.html

ciao,
    axel.

3

Hi Axel,

Thanks, inspiring answer, I will try…

Regards
Vishwas