Dear Lammps User
I am trying to study different fidelity of MD simulations and apply machine learning. For starter, I am considering MD runs with higher timesteps (10fs or 20fs) as low fidelity run. In this case, if the time-step is too large, then a one time step integration may predict significant overlap between molecules/atoms which will lead to huge (unphysical) repulsive forces and large displacements on the next time step, which in turn will lead to even larger overlap and more unphysical forces on the next time step. To prevent such divergence of integration scheme, I want to cap the magnitude of repulsive interactions for closely approaching atoms. I have search the literature and found this solution:
“For the Lennard-Jones potential, such capping can be implemented straightforwardly by modifying the potential at short distance. As such, for both test cases in this work, a potential energy cap is considered when the ratio of σ/rij exceeds 1.2.”
My question is how can I implement this? Can I do it in my input script? Or do I have to modify the potential and compile it? Obviously I would like to implement it through input script. Is there any way to do it.
Thank you very much
Mahmudul Islam