Mathematics & Physics 2015, 8(4), 487–496 УДК 544.272, 539.6, 532.74 An Efficient Water Model for Large Scale Molecular Dynamics Simulations Viktor E. Zalizniak∗ Institute of Mathematics and Computer Science Siberian Federal University Svobodny, 79, Krasnoyarsk, 660041 Russia Institute of Computational Modelling SB RAS Akademgorodok, 50/44, Krasnoyarsk, 660036 Russia Received 10.06.2015, received in revised form 24.08.2015, accepted 01.10.2015 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 averaged dipole-dipole interaction. <...> Experimental data of liquid water at various temperatures are used for parametrization of the model. <...> These properties cover a temperature range from 300 to 350 K and pressures up to 10.1 MPa. <...> The model properties are compared with those obtained from experiment and from general purpose TIP4P/2005 model. <...> Computational scheme that is used in simulations is also presented. <...> The proposed water model reproduces the key characteristics of liquid water while being computationally considerably more efficient than standard multi-site atomistic water models. <...> Computer simulations can then predict properties of water which are to be compared with measurements. <...> All rights reserved c – 487 – Viktor E. Zalizniak An Efficient Water Model for Large Scale Molecular Dynamics Simulations interaction sites. <...> The partial positive charges on the hydrogen atoms are balanced by an appropriately negative charge located on the oxygen atom. <...> The intermolecular interaction between two water molecules is computed using a Lennard-Jones type potential with just a single interaction point per molecule centered on the oxygen atom. <...> No van derWaals interactions involving the hydrogen atoms are calculated. <...> The four-site models such as OPC [6] and TIP4P/2005 [7] model shift the negative charge from the oxygen atom to a point along the bisector of the HOH angle towards the hydrogen atoms. <...> The most commonly used five-site models are the ST2 potential [8] and TIP5P [9] model. <...> Here, charges are placed on the hydrogen atoms <...>