Dear Prof. Kohlmeyer
Thanks very much for your reply.
There are still some questions that confused me. You said that “force of bond and angle do not contribute to the forces on the rigid bodies as a whole and if they are not exactly zero they will contribute to the virial” Is this means that the force of bond and angle in rigid molecules have influence on the fix rigid/nvt?
- In the manual, it says that “For computational efficiency, you may wish to turn off pairwise and bond interactions within each rigid body, as they no longer contribute to the motion. The neigh_modify exclude and delete_bonds commands are used to do this” I don’t know whether the computation of bond and angle force in rigid molecule only affect the computational efficiency, or it will influent the temperature control of the system?
- Whether can I eliminate the bonds and angles in the data file directly for rigid molecule?
- After turn off bond interaction, I use the “neigh_modify exclude molecule rigid” to turn off the pairwise interaction of atoms in the same molecule, but a warning occurs because “Excluding pairwise interactions will not work correctly when also using a long-range solver via the kspace_style command” I want to know how to deal with this warning and whether the computation of pairwise interaction in rigid molecules affect the simulation.
- My simulation follows a published paper, in which the npt ensemble is used to simulate a single particle. I hope I have a comparison of the simulation, so that my simulation is convincing. If I use nvt ensemble, I don’t know whether it still is convincing?
Thank you very much! I’m looking forward to your reply.
Best regards!
Zhang Chao
Axel Kohlmeyer 写: