An Eﬃcient Water Model for Large Scale Molecular Dynamics Simulations
The development of simple and eﬃcient model that correctly represent the important features of water is essential to overcome the limitations in time scale and system size currently encountered in atomistic molecular dynamics simulations. The proposed one site model includes Lennard-Jones interaction and the angular averageddipole-dipole interaction. Experimental data of liquid water at various temperatures are usedforparametrizationofthemodel. The valuesof density were chosenas primarytargetproperties. Thesepropertiescoveratemperaturerangefrom300to350Kandpressuresupto10.1MPa. Themodel properties are compared with those obtained from experiment and from general purpose TIP4P/2005 model. The comparison shows that all chosen properties are quite well reproduced by the proposed model. Computational scheme that is used in simulations is also presented. The proposed water model reproduces thekey characteristicsof liquid water whilebeingcomputationallyconsiderably more eﬃcient than standard multi-site atomistic water models. The model is for use on large scale simulations of the ﬂuid behavior in nanosized structures.