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Highly Scalable Unified Long-Range Electrostatics and Flexible Ionization for Realistic Biomolecular Simulations on the Exascale

The goal of the GROMEX project is to develop a flexible, portable and ultra-scalable solver for potentials and forces within the GROMACS MD code, which is a prerequisite for exascale applications in particle-based simulations with long-range interactions in general. The second challenge is to realistically describe the time-dependent location of (partial) charges, as e.g. the protonation states of the molecules depend on their time-dependent electrostatic environment. Both tightly interlinked challenges are addressed by the implementation and optimization of a unified algorithm for long-range interactions that will account for realistic, dynamic protonation states, and at the same time overcome current scaling limitations.


Max Planck Institute for Biophysical Chemistry, Göttingen, Germany
Project Coordinator

Forschungszentrum Jülich GmbH, Germany
The contact person is Holger Dachsel

Stockholm University

GROMEX/GROMEX-2 are funded by the DFG priority programme 1648 "Software for Exascale Computing" (SPPEXA).

The grant period is March 2013 until February 2016 (GromEx) and March 2016 until February 2019 (GromEx-2).

Further information about the project is available at the project's homepage.