A molecular dynamics implementation of the 3D Mercedes-Benz water model
| Autor: | Teemu Hynninen, Cristiano L. Dias, Tapio Ala-Nissila, Mikko Karttunen, Vili Heinonen, A. Mkrtchyan, Adam S. Foster |
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| Rok vydání: | 2012 |
| Předmět: |
Computer science
Fortran media_common.quotation_subject General Physics and Astronomy Multiscale modeling Computational science Hydrophobic effect Molecular dynamics Hardware and Architecture Water model Tetrahedron Code (cryptography) Simplicity computer Simulation media_common computer.programming_language |
| Zdroj: | Computer Physics Communications. 183:363-369 |
| ISSN: | 0010-4655 |
| Popis: | Article history: Received 17 June 2011 Received in revised form 25 September 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. |
| Databáze: | OpenAIRE |
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