PN 2: Molecular simulations with high-performance and many-core computer systems
Coordinators: Prof. Dr. rer. nat. Hans-Joachim Werner, Prof. Dr. rer. nat. Hans-Joachim Wunderlich
Research Areas: A, F
Number of projects: 12 + 1 JP seed project
The Project Network 2 ranges from hardware design to large-scale simulations of chemical and biological systems. It can be roughly divided into the following four sub-areas:
- New architectures of many-core computer systems and general methods for porting simulation software to such systems
- Parallelisation and porting electronic structure methods to many-core systems, including general-purpose graphics processor units, and development of new methods for ab initio molecular dynamics simulations
- QM/MM and molecular dynamics simulations of enzymatic reactions
- Application platforms for simulations on distributed heterogeneous resources
All projects of Project Network 2 at a glance:
2-1
Analytical energy gradients for ab initio molecular dynamics simulations of chemical reactions
Project Coordinator: Prof. Dr. rer. nat. Hans-Joachim Werner
Research Associate: Dr. Werner Györffy
Institute for Theoretical Chemistry
More about the project | Project abstract | Status report
2-2
Crystallization of charged macromolecules
Project Coordinator: JP Dr. rer. nat. Axel Arnold
Research Associate: Dipl.-Phys. Kai Kratzer
Institute for Computational Physics
More about the project | Project abstract
2-3
Development of polarizable force fields for phase equilibrium calculations
Project Coordinator: Prof. Dr.-Ing. Joachim Groß
Research Associate: Dipl.-Ing. Andrea Hemmen
Institute of Thermodynamics and Thermal Process Engineering
Project abstract
2-4
Enzymatic radical reactions on the example of glutamate mutase
Project Coordinator: JP Dr. rer. nat. Johannes Kästner
Research Associate: Judith Rommel
Institute for Theoretical Chemistry
More about the project | Projekt abstract | Status report
2-5
Numerical Accuracy Analysis in Simulations on Hybrid High-Performance Computing Systems
Project Coordinator: Prof. Dr.-Ing. Sven Simon
Research Associate: Dipl.-Inf. Steffen Kiess, Wenbin Li, M. Sc.
Institute of Parallel and Distributed Systems
Project abstract | Status report
2-6
Hybrid HPC Simulations' Resource Tracking
Project Coordinators: Prof. Dr.-Ing. Michael Resch, Dr.-Ing. Rainer Keller
Research Associate: Shiqing Fan, M. Sc.
High Performance Computing Center Stuttgart (HLRS)
Project abstract
2-7
Mapping simulation algorithms to NoC MPSoC computers
Project Coordinator: Prof. Dr. rer. nat. Hans-Joachim Wunderlich
Research Associate: Dipl.-Inf. Claus Braun
Institute of Computer Architecture and Computer Engineering
More about the project | Project abstract | Status report
2-8
Methods for large-scale and real-time simulations on distributed heterogeneous resources
Project Coordinators: Prof. Dr.-Ing. Michael Resch, Dr.-Ing. Natalia Currle-Linde
Research Associate: Yuriy Yudin
High Performance Computing Center Stuttgart (HLRS)
Project abstract | Status report
2-9
Parallelisation of local and explicit electron correlation methods
Project Coordinator: Prof. Dr. rer. nat. Hans-Joachim Werner
Research Associate: Dipl.-Chem. Max Schwilk
Institute for Theoretical Chemistry
More about the project | Project abstract | Status report
2-10
Simulation hardware/software modelling and interfacing for NoC MPSoC Computers
Project Coordinator: Prof. Dr.-Ing. Martin Radetzki
Research Associate: Dipl.-Inf. Adan Kohler
Institute of Computer Architecture and Computer Engineering
More about the project | Project abstract | Status report
2-11
The molecular basis of substrate specificity: modelling structure and dynamics of lipases and PHA depolymerases at water-substrate interfaces
Project Coordinator: Apl. Prof. Dr. rer. nat. Jürgen Pleiss
Research Associate: Sven Benson
Institute of Technical Biochemistry
More about the project | Project abstract | Status report
2-12
Efficient methods for the calculation of multidimensional potential energy surfaces on distributed systems
Project Coordinator: Prof. Dr. Guntram Rauhut
Research Associate: Dipl.-Chem. Michael Neff
Institute for Theoretical Chemistry
More about the project | Project abstract
2-13
Polymer dynamics in cylindrical confinement (JP seed project)
Project Coordinator: JP Dr. rer. nat. Axel Arnold
Institute for Computational Physics
More about the project | Project abstract