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Summer of Simulation

The LRZ invited Master and PhD Students, starting in the field of simulation and supercomputing for the "Summer of Simulation" (SoS). The goal of this training program is to develop a scalable and optimal setup for applications from the fields of molecular dynamics, quantum chemistry or bioinformatics and run them on SuperMUC during the summer months. SoS participants could acquire a budget of up to 10 Mio CPU hours in the following two stage process.

Applicants had to write a short proposal (about 1 page) describing their project, their experience with simulation and supercomputing, contact data and affiliation and send it to LRZ. Selected proposals were assigned a tutor from the LRZ Bio-Lab. In the first stage, each project was granted 1Mio CPU hours on SuperMUC to develop and test a scalable setup of her/his application together with the tutor. In the second stage, the projects could apply for an additional 9 Mio CPU hours. In a final meeting, all participants shared their results.

Summer of Simulation 2018 (SoS18)

Title of projectApplication

Semiconducting Metal-Organic Frameworks as Sensor Materials. Virtual Screening of a Vast Candidate Space

FHI-AIMS, CP2K, FireWorks workflow manager

Computational screening of transition metal oxide catalysts for cost-effective hydrogen fuel production

CP2K, Gaussian

Probing the Dynamics of Photoexcited Biomolecules in their Natural Environment at the Quantum Level

ChemShell 3.7.0 , LSDalton 1.3 

Computational High-Throughput Screening for Mapping Chemical Space


Development of a Neural Network Potential for Lithium Manganese Oxides in Water

DFT - NNP (Neural Network Potential) - CP-PAW

Conformational dynamics of alpha-Secretase studied by free energy si


Multi-scale simulations on charge separation in Photosystem II

Turbomole and NAMD

The Protein Recycling Machinery of the Cell

Orca and NAMD

Dynamics of basal dislocations in bilayer graphene


Summer of Simulation 2017 (SoS17)

Title of projectApplication
Optimization of the HADES dielectric continuum model for biomolecular simulationsIphigenie
Drug design/structure prediction of a metallo proteinAmber

Photocatalytic water-splitting with carbon nitride materials: Combining the condensed matter and molecular approaches

CP2k, QE

Binary doping of HfO2 and ZrO2 to improve the piezoelectric properties

Abinit, Aims, QE
Molecular dynamics free energy simulations on contacts in protein crystalsGromacs, Amber

Ab initio modelling of iridium oxide nanoparticles as catalysts for proton exchange membrane water electrolysis cells

Aims, CP2k

Replica exchange simulation of the switching process in small GTPases

Deactivation of Hazardous Chemicals at Oxide SurfacesCPMD
Computer-aided optimization of the CIGS deposition process in the industrial implementationAKMC

Summer of Simulation 2016 (SoS16)

Titel of projectApplication
Hubbard-corrected ab initio molecular dynamics for oxide materialscpmd
Enzyme design by QM/MM Monte Carlonamd, turbomole
Ab-initio electronic structure calculation of equilibrated real size chalcopyrite nano-particles in aqueous solutionvasp
Domain dynamics of Hsp90 studied by free energy simulationsamber16, umbrella REMD
Experimentally-Informed Large-Scale Atomistic Simulations of Nanoporous Goldlammps, ovito
Functionalization of Oxide Surfaces from the Liquid: Chemical Reactions at the Solid/Liquid Interfacecpmd, multiple walker
Chemical Reactivity of Amorphous Oxide Surfacescpmd
Cu / ZnO neural-network interaction potentialsvasp, neural network Forcefield