LIGGGTS - LAMMPS compatibility

Submitted by oarcelus on Tue, 09/08/2020 - 12:11

Dear Forum,

Looking at the architectural similarity of both LAMMPS and LIGGGTHS codes, I was wondering at their compatibility when it comes to modifying or extending one software with already existing code of the other software. In particular, I am interested in taking a particular case for the superquadric particles (ellipsoids). which are already implemented in LAMMPS, and using the LIGGGTHS modules for contact detection to implement a hooke or GH pair potential in LAMMPS. That way it would be possible to perform CGMD calculations by using an hybrid pair gayrberne/hertz.

I checked the github pages and looked at the source code. Many of the superquadratic modules depend on modules that are common to LAMMPS and LIGGGTHS, such as the atom.cpp or math_extra.cpp modules. However these common modules, although similar, have some differences between both packages.

So my question is about the feasibility of transfering LIGGGTHS modules for definition, contact detection, and force calculation of superquadric particles to LAMMPS.

Thanks!