Simulations

One of the primary features of the program is the ability to rapidly set up and generate simulations. Aside from TAD3, these simulators are designed for LAMMPS, with the slurm workload manager to schedule jobs.

To access the simulation generator dialog, go to Simulations > Generate Simulation:

Here, you will be met with a dialog containing options for various built-in simulations:

In this dialog, the following simulators are offered:

• Structure Minimizer
• Annealer
• Nudged Elastic Band (NEB)
• Parallel Replica Dynamics (PRD)
• Temperature Accelerated Dynamics (TAD)
• Site Vacancy Minimizer