malramsay64
commented
6 years ago Most quantities are not affected, however there are some changes that will need to be made:
- [ ] Update molecule definition to match that of statdyn-simulation
- [ ] Update structural relaxation quantities to only use real particle positions (not COM)
The definition of the rigid body is incorrect which is meaning I am not running the simulations I think I am running.
For rigid particles in hoomd, the central particle of the rigid body is intended to be the center of mass. This body has the mass of the entire body and the moment of inertia. The masses of the constituent particles are ignored.
I need to redefine the particles, using the center of mass as a non-interacting central particle, separately defining the interacting parts of the molecule.