20.500.12556/RUL-158475 Code for molecular dynamics simulation of two dimensional Mercedes-Benz water model The Mercedes-Benz (MB) water model is a simple two-dimensional toy model of water that can reproduce many of the anomalous properties of water. Within the model, the water particles are represented as Lennard-Jones disks with explicitly added orientation-dependent interactions that mimic the formation of hydrogen bonds. Due to the simple implementation of the MB model in Monte Carlo simulations, it was mainly studied with Monte Carlo simulations in different ensembles. The implementation of the model in molecular dynamics simulations is not trivial. In this paper we present the code for molecular dynamics simulations. The structural and thermodynamic properties of the model were calculated using molecular dynamics and compared with data from Monte Carlo simulations to confirm that the molecular dynamics code works correctly. We also used molecular dynamics to calculate the dynamic properties of the model. The Fortran source code of our molecular dynamics simulation of the MB water model is provided. water water models Mercedes-Benz water model molecular dynamics voda modeli vode Mercedes-Benz model molekulska dinamika true false true Angleški jezik Slovenski jezik Članek v reviji 2024-06-13 15:22:23 2024-06-13 15:22:25 2024-06-29 03:26:05 0000-00-00 00:00:00 2024 0 0 6 str. Vol. 303, art. 109267 Oct. 2024 0000-00-00 Zaloznikova Objavljeno NiDoloceno 0000-00-00 0000-00-00 0000-00-00 544.272 0010-4655 10.1016/j.cpc.2024.109267 198589955 1-s2.0-S0010465524001905-main.pdf 1-s2.0-S0010465524001905-main.pdf 1 D09944596007EC409614D9E7A37D1B92 9fb2ebe1d00a46d029aa5a10b5bf9042c6d698806eaaf37eab9cf8903ec90900 d2d53c89-2989-11ef-81c1-0050569b8976 https://repozitorij.uni-lj.si/Dokument.php?lang=slv&id=186114 https://www.sciencedirect.com/science/article/pii/S0010465524001905 1 f9b640c8-2987-11ef-81c1-0050569b8976 https://repozitorij.uni-lj.si/Dokument.php?lang=slv&id=186113 Fakulteta za kemijo in kemijsko tehnologijo 0 0 0