somd-freenrg crashes frequently

[sun...@qulab.com]

Hi,

I'm having problem running some production simulation with
somd-freenrg.

I did follow the tutorial (T4 lysozyme benzol->o-xylene) and
it worked out okay. However, when I applied the same workflow
to more realistic compounds, my simulations crash frequently.

The error message is either:

NaN or Inf has been generated along the simulation

or

system = moves.move(system, nmoves.val, True)
RuntimeError: Particle coordinate is nan

I've increased the minimisation max iterations parameter, but
no avail. Any guide or tips on how to resolve this?

Thanks,
Sunhwan