Abstract
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.
Original language | English (US) |
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Pages (from-to) | 363-369 |
Number of pages | 7 |
Journal | Computer Physics Communications |
Volume | 183 |
Issue number | 2 |
DOIs | |
State | Published - Feb 2012 |
Externally published | Yes |
All Science Journal Classification (ASJC) codes
- Hardware and Architecture
- General Physics and Astronomy
Keywords
- Fortran 90
- Mercedes-Benz model
- Molecular dynamics
- Water