Martin Bernreuther

TL;DR: This work presents the molecular simulation programms2 that is designed for the calculation of thermodynamic properties of bulk fluids in equilibrium consisting of small electro-neutral molecules, written in Fortran90 and optimized for a fast execution on a broad range of computer architectures.

TL;DR: ls1 mardyn as discussed by the authors is a highly scalable molecular dynamics simulation code, optimized for massively parallel execution on supercomputing architectures and currently holds the world record for the largest molecular simulation with over four trillion particles.

TL;DR: A new version release (3.0) of the molecular simulation tool ms 2 (Deublein et al., 2011) is presented, featuring two additional ensembles and the ability to carry out molecular dynamics runs for an arbitrary number of state points in a single program execution.

TL;DR: A new version of the molecular simulation tool ms2 (2.0) is presented in this article, allowing for a systematic sampling of Massieu potential derivatives in a single simulation run.

TL;DR: This work conducts performance and scalability studies of an optimized version of the code ls1 mardyn, and presents the implementation requiring only 32 Bytes per molecule, which allows for the, to the authors' knowledge, largest MD simulation to date.