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Structure and dynamics of liquid water with different long‐range interaction truncation and temperature control methods in molecular dynamics simulations
Author(s) -
Mark Pekka,
Nilsson Lennart
Publication year - 2002
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.10117
Subject(s) - molecular dynamics , ewald summation , water model , radial distribution function , intermolecular force , thermodynamics , cutoff , range (aeronautics) , chemistry , truncation (statistics) , statistical physics , structure factor , materials science , physics , computational chemistry , mathematics , crystallography , molecule , statistics , organic chemistry , quantum mechanics , composite material
We have used molecular dynamics simulations to study the physical properties of modified TIP3P water model included in the CHARMM program, using four different methods—the Ewald summation technique, and three different spherical truncation methods—for the treatment of the long‐range interactions. Both the structure and dynamics of the liquid water model were affected by the methods used to truncate the long‐range interactions. For some of the methods artificial structuring of the model liquid was observed around the cutoff radius. The model liquid properties were also affected by the commonly applied temperature control methods. Four different methods for controlling the temperature of the system were studied, and the effects of these methods on the bulk properties for liquid water were analyzed. The system size was also found to change the dynamics of the model liquid water. Two control simulations with the SPC/E water model were carried out. The self‐diffusion coefficient ( D ), the radial distribution function ( g OO ), the distance dependent Kirkwood G‐factor [ G k ( r )] and the intermolecular potential energy ( E pot ) were determined from the different trajectories and compared with the experimental data. © 2002 Wiley Periodicals, Inc. J Comput Chem 23: 1211–1219, 2002