Owain Beynon

icon company KCL icon location London icon location Postdoc in Materials Modelling at KCL. Using computational techniques and data driven methods for material discovery.

Results 3 comments of Owain Beynon

Forces with PBC

Hi @jnsLs, Thanks for the suggestions, now the optimisation for Si system looks OK. My next question is now for running MD on the system. Currently following this tutorial (https://schnetpack.readthedocs.io/en/latest/tutorials/tutorial_04_molecular_dynamics.html),...

Forces with PBC

Hi @jnsLs, Thanks for the advice. I'm running an MD using the Schnetpack MD driver as per this tutorial: https://schnetpack.readthedocs.io/en/latest/tutorials/tutorial_04_molecular_dynamics.html and here is my script: ``` from schnetpack.md import System...

Forces with PBC

Ok, thanks for the help