ls1 mardyn

The molecular dynamics (MD) simulation program ls1 mardyn was optimized for massively parallel execution on supercomputing architectures. The acronym stands for large systems 1: molecular dynamics.

With an efficient MD simulation engine, explicit particle-based force-field models of the intermolecular interactions can be applied to length and time scales which were previously out of scope for molecular methods. Employing a dynamic load balancing scheme for an adaptable volume decomposition, ls1 mardyn delivers a high performance even for challenging heterogeneous configurations.

Experience molecular dynamics of the next generation by joining the community of ls1 mardyn developers and users. The C++ source code and supporting material can be downloaded here as free software, under the condition of accepting the two-clause BSD-type license of ls1 mardyn. Please cite J. Chem. Theory Comput. 10: 4455 (2014) in all publications containing the results of MD simulations with the ls1 mardyn program.

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