Previous talks at the SCCS Colloquium

Maximilian Mayr: Integrating Three-Body Interactions for Molecular Dynamics Simulation into SimpleMD

SCCS Colloquium |


The molecular dynamics simulation tool SimpleMD is, like most other simulation software, based on force calculations between pairs of particles. However, the inclusion of three-body force terms increases the accuracy of the results in certain cases, like the vapor-liquid equilibria of fluids. Adaptive resolution enables the use of different force types in distinct areas of the domain, as required by the specific simulation scenario, for instance to reduce the costs of a computationally expensive three-body simulation. Therefore, it is useful to include both three-body interactions and adaptive resolution, in SimpleMD. The purpose of this thesis is to describe the extension of SimpleMD with three-body interactions and a simple adaptive resolution scheme, which allows for simulations whose domains have a volume solely based on two-body interactions and another volume based on three-body interactions, connected by an interface region that ensures a smooth transition between the regions. A performance analysis of the implemented extensions is conducted to show how well three-body interactions scale in a system originally designed for two-body interactions, and how the performances of two-body interactions, three-body interactions, and different adaptive resolution use cases behave in comparison to each other.

Bachelor's thesis presentation. Maximilian is advised by Samuel Newcome, Amartya Das Sharma, Prof. Dr. Hans-Joachim Bungartz, and Prof. Dr. Philipp Neumann.