TY - JOUR

T1 - A molecular dynamics implementation of the 3D Mercedes-Benz water model

AU - Hynninen, T.

AU - Dias, C.L.

AU - Mkrtchyan, A.

AU - Heinonen, V.

AU - Karttunen, M.E.J.

AU - Foster, A.S.

AU - Ala-Nissila, T.

PY - 2012

Y1 - 2012

N2 - The three-dimensional Mercedes-Benz model was recently introduced to account for the structural and thermodynamic properties of water. It treats water molecules as point-like particles with four dangling bonds in tetrahedral coordination, representing H-bonds of water. Its conceptual simplicity renders the model attractive in studies where complex behaviors emerge from H-bond interactions in water, e.g., the hydrophobic effect. A molecular dynamics (MD) implementation of the model is non-trivial and we outline here the mathematical framework of its force-field. Useful routines written in modern Fortran are also provided. This open source code is free and can easily be modified to account for different physical context. The provided code allows both serial and MPI-parallelized execution.

AB - The three-dimensional Mercedes-Benz model was recently introduced to account for the structural and thermodynamic properties of water. It treats water molecules as point-like particles with four dangling bonds in tetrahedral coordination, representing H-bonds of water. Its conceptual simplicity renders the model attractive in studies where complex behaviors emerge from H-bond interactions in water, e.g., the hydrophobic effect. A molecular dynamics (MD) implementation of the model is non-trivial and we outline here the mathematical framework of its force-field. Useful routines written in modern Fortran are also provided. This open source code is free and can easily be modified to account for different physical context. The provided code allows both serial and MPI-parallelized execution.

U2 - 10.1016/j.cpc.2011.09.008

DO - 10.1016/j.cpc.2011.09.008

M3 - Article

VL - 183

SP - 363

EP - 369

JO - Computer Physics Communications

JF - Computer Physics Communications

SN - 0010-4655

IS - 2

ER -