Accuracy of a Molecular Dynamics (MD) simulation strongly depends on a set of parameters, also called as a force-field, that defines the intra- and inter-molecular interactions between atoms/molecules. Here, we have utilized particle swarm optimization (PSO) method in expediting the search for optimized force-field parameters for polarizable and non-polarizable coarse-grained (CG) water models. Two water molecules were mapped on to a CG bead (two to one mapping scheme). These new CG models could reproduce the physical, chemical, and thermodynamic properties of water. Our work demonstrates the potential of PSO method in accelerating the search for optimized force-field parameters and thus fast-track the discovery of new hybrid materials.

PSO-assisted development of new polarizable and non-polarizable coarse-grained water models

254th National Meeting (2017)

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