Dear MatStudio Community,

I am trying to run a monte carlo simulation in the Gibbs Ensemble.  I should be able to do this with the Equilibria Module.  The problem I am having is that I don't want to use the NERD forcefield, but instead a user-defined forcefield.  I have created the necessary *.frc, *_template, and *.rlb files for the forcefield and I can use these files to run MD simulations in Discover, but I suppress the automatic typing in the Discover simulation set-up.

If I try to run the Gibbs Ensemble MC, I get an atom-typing/ charge assignment error using my user-defined forcefield file (it fails to assign ff-type/ charge to all of the atoms in the first simulation box; I presume that this prevents it from trying in the second box).  The atoms in the initial models have already been assigned the correct FF types.  Is there a way to turn-off automatic FF typing in the Equilibria module?  I have been unable to find that toggle switch in Equilibria.

Your insights and suggestions are appreciated.

Thank you,

Aric