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physics.comp-ph2010
Development of models and methods for the molecular simulation of large systems and molecules
Jonathan Walter, Thorsten Merker, Martin Horsch +2
The most important factor for quantitative results in molecular dynamics simulation are well developed force fields and models. In the present work, the development of new models a…
physics.comp-ph2010
Molecular modeling of hydrogen bonding fluids: Vapor-liquid coexistence and interfacial properties
Martin Horsch, Martina Heitzig, Thorsten Merker +4
A major challenge for molecular modeling consists in optimizing the unlike interaction potentials. In many cases, combination rules are generally suboptimal when accurate predictio…