Hello Community,

I've been working on a three point N2 model for calculating diffusion from Forcite Dynamics as it is discussed in this thread too

I followed the valuable suggestions and created a N2 model that can be found attached. While the adsorption isotherm works perfectly with this model, my system (which consists of PCN-131' and 1 N2 molecule) blows up during dynamics.

I tried to edit the forcefield parameters between my H and N atom in the N2 molecule, and I tried various different combinations yet I could only get two different results out of them; either the system blows up, or there is no movement at all.

I'd like to know if someone else tried to use the TraPPe model of N2 for dynamics in Material Studio and can help me with this?