Atomistic simulations of liquid water using Lekner electrostatics

• Published in: Molecular physics Vol. 100; no. 23; pp. 3753 - 3769
• Main Authors: ENGLISH, NIALL J., MACELROY, J. M.D.
• Format: Journal Article
• Language: English
• Published: Taylor & Francis Group 10.12.2002
• ISSN: 0026-8976; 1362-3028
• DOI: 10.1080/0026897021000028438

Equilibrium molecular dynamics simulations have been performed for liquid water using three different potential models in the NVT and NPT ensembles. The flexible SPC model, the rigid TIP4P model and the rigid/polarizable TIP4P-FQ potential were studied. The Lekner method was used to handle long range electrostatic interactions, and an efficient trivariate cubic spline interpolation method was devised for this purpose. A partitioning of the electrostatic interactions into medium and long range parts was performed, and the concomitant use of multiple timestep techniques led to substantially enhanced computation speeds. The simulations were carried out using 256 molecules in the NVT ensemble at 25°C and 997 kg m −3 and in the NPT ensemble at 25°C and 1 bar. Various dynamic, structural, dielectric, rotational and thermodynamic properties were calculated, and it was found that the simulation methodologies performed satisfactorily vis-à-vis previous simulation results and experimental observations.