Dear User,
I would like to study the diffusion of small molecules in a rigid framework. I guy suggested to follow this procedure:
" concenring force fields, I suggest to start from the simplest modeling, i.e. to model the zeolites as a rigid frameworks, and to use the standard Lennard-Jones potentials for both the non-bonded interactions between guest molecules and for the guest molecules-zeolite interactions. For the bonded interactions of the guest molecules (if needed after an appropriate coarse-graining, e.g. united atoms), I suggest using quite standard interactions like harmonic spring or FENE"
Could you please help me how to define a rigid framework based on this procedure in the topology file? Do I have to just define Sigma and Epsilon and ignore bonded and electrostatic parameters?
Regards