[lammps-users] Rigid atom Simulation

Navdeep,

Look at fix rigid, bodystyle molecule.

Where did you get your parameters from? I know there are CHARMM parameters for carbonate (probably only good for aqueous solution) because I was looking for CHARMM bicarbonate parameters, but didn’t find them.

Brian

Brian,

I am only going to use the LJ and Coulomb potential, and taking these paramteres from CVFF forcefield.

Navdeep