LAUSR

Multi-criteria optimisation (MCO) is used to parametrise molecular models of water. The set of the best possible compromises between different objectives, the Pareto set, is determined. Calculating Pareto sets for optimisation problems involving molecular simulations is computationally expensive. Therefore, we use a novel, highly efficient method, which is based on the fact that numerical results from molecular simulations can be interpreted as dimensionless numbers. Hence, they carry information on an entire class of models in physical units. This approach was applied here for the MCO of water models of the "one-centre Lennard-Jones + point charges"-type, in which the objectives were the quality of the description of the vapour pressure, liquid density and enthalpy of vaporisation. The results were compared to models from the literature. Significant improvements were observed. The new optimisation method for the development of molecular models is efficient, robust and broadly applicable.