Asking information regarding LAMMPS

Respected sir,

I am trying to simulate some new kind of modified Gay-Berne potential which is not available in LAMMPS, can you tell me about the simulation process of that potential?

With regards,

Sahire Azam Ansary

your question makes no sense!
how can you expect somebody in the LAMMPS community tell you something about a model that is not implemented in LAMMPS and where your are giving no indication whatsoever what that model might be (outside the vague hint that it is gay-berne like)?

axel.

Respected sir,
I am trying to simulate some new kind of modified Gay-Berne
potential which is not available in LAMMPS, can you tell me
about the simulation process of that potential?

your question makes no sense!
how can you expect somebody in the LAMMPS community tell you something
about a model that is not implemented in LAMMPS and where your are
giving no indication whatsoever what that model might be (outside the vague
hint that it is gay-berne like)?

That said, the great thing about LAMMPS is that it is comparatively easy to add new pair styles (such as Gay-Berne), and other force-field styles to LAMMPS. You just have to be familiar with the C programming language (and a little bit of C++). Once you are, then you can copy the pair_gayberne.h and pair_gayberne.cpp files, rename them and change them to use the new equation. (You have to change the name of the files (pair_gayberne.h, pair_gayberne.cpp), the names of the classes (“PairGayBerne”), the pair_style name “PairStyle(gayberne,PairGayBerne)”, and the #ifdef statements ("#ifndef LMP_PAIR_GAYBERNE_H") everywhere inside these files. I suspect that the difficult task is understanding the Gay+Berne potential itself. (LAMMPS uses a more complicated modified version of the Gay+Berne potential.)

Incidentally, some new members of the Zannoni group (who invented the modified Gay+Berne potential) just released code for calculating bonds between ellipsoids. The LAMMPS code that implements this features has not officially been added to LAMMPS yet, but you can find a rough draft of it here. The paper describing these new LAMMPS features (and the corresponding coarse-graining method) is located here. i realize this probably does not help you, but I mentioned it just in case I was wrong. (And also because it’s cool.)

Cheers

Andrew