MSST\ReaxFF and lost atoms

Hello !

Whenever I try to use fix msst for a system after being under NPT 300 , 1atm - I get after a few timesteps the error of “Lost atoms”.

What could cause such an error ?

My system consists of simple molecules, after minimization and a NPT run at 300K and 1 atm for 5 ps.

Thanks all !

David Furman, MSc. student
The Fritz Haber Research Center for Molecular Dynamics
Institute of Chemistry
The Hebrew University of Jerusalem
Jerusalem, ISRAEL

Phone: +972-8656-8909

Lost atoms happen because they move too far, too fast.
Try visualizing your system every timestep as well as
printing out the thermo info (pressure, temp). It's likely
that you have bad physics/dynamics in your model.

Steve