Hello,
I want to utilize COMPASSII forcefield for my simulation for the composite system of an ionic liquid and a MOF. However, when I calculate the forcefield types for my atoms it can't assign anything to Zn atoms as Zn atoms are not identified in COMPASS II (or COMPASS) but it has parameters for Zn+2. How much error would it cause if I assign that one to my Zn atoms in the system? I thought to use another metal in the same group with Zn, like Cd, however, also for Cd only the parameters for its +2 form were available. And it is not possible to arrange the forcefield parameters manually via forcefield manager for COMPASS II.
I want to utilize COMPASSII forcefield for my simulation for the composite system of an ionic liquid and a MOF. However, when I calculate the forcefield types for my atoms it can't assign anything to Zn atoms as Zn atoms are not identified in COMPASS II (or COMPASS) but it has parameters for Zn+2. How much error would it cause if I assign that one to my Zn atoms in the system? I thought to use another metal in the same group with Zn, like Cd, however, also for Cd only the parameters for its +2 form were available. And it is not possible to arrange the forcefield parameters manually via forcefield manager for COMPASS II.
Thank you for your interest.
