Hello,
I have a system of core-drude particles and am trying to dynamically add new core-crude pairs to the system using a modified fix that works very similarly to fix deposit.
Is it enough to specify the correct atom types and positions for the incoming core-drude pair, or is there anything else that needs to be taken into account for LAMMPS to detect it as a pair?
Thank you,
Anne Brant
Graduate Student
Micro and Nano Manufacturing Laboratory
University of Cincinnati
I have heard of core-shell model (CORESHELL package) and drude-oscillators (USER-DRUDE package), but not of core-drude pairs.
That aside, I don’t think that neither of the packages will easily allow to add polarizable pairs of particles to the system, especially not during a run. As they have to have additional features, e.g. bonds of length 0.0, special computes, or fixes to identify and thermalize/control the polarization. Modifying the status of computes and fixes when adding particles during a run can be complicated. As you can see from fix deposit, it needs to know about a fix shake or fix rigid so it can trigger an update of constrained or rigid particles in case those are added to the system. Adding particles that have bonds requires special code and the use of molecule files and the molecule command or additional steps as they are performed by fix bond/create.
Axel