Hi everyone,
I am trying to measure N2 (center of mass modeling) diffusion in PCN-10 using Forcite module. I read all the staff about this issue in the community but I could not manage it. I also tried to apply some constraints such as keeping angle between N2 molecules fixed, but I always get the same error "
I am trying to measure N2 (center of mass modeling) diffusion in PCN-10 using Forcite module. I read all the staff about this issue in the community but I could not manage it. I also tried to apply some constraints such as keeping angle between N2 molecules fixed, but I always get the same error "
Dynamics calculation - Aborting dynamics.
An unphysical integration step (>100 Angstroms) has been detected.
Try relaxing the structure with geometry optimization, reducing the time step,
reducing the temperature or a combination of these."
Could you please help me? I wonder if it is possible to do molecular dynamic simulations for N2 molecules?
Best
ilknur
