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Project A10 (New): Population control of multiple walker simulations via a birth/death process Conventional Molecular Dynamics (MD) simulations are generally unable to access the long-timescale phenomena that are common in nature. This timescale problem comes from the fact that a typical free energy landscape consists of many metastable states separated by high free energy barriers. If the barriers are much higher than the thermal energy, the system is kinetically trapped in some metastable state and barrier crossings will be rare events on the time scales that we can simulate. One strategy to alleviate this time scale problem is to employ collective variable (CV) based enhanced sampling methods such as metadynamics. A common way to improve the performance of CV-based methods is to employ multiple walkers that share a bias potential and collaboratively sample the free energy landscape. In this way, one reduces the wall-clock time for convergence and makes better […]

Prof. Dr. Davide Donadio Max Planck-Institut für Polymerforschung moved to UC Davis 163A Chemistry 95616, USADavis, CA Tel: +1 (530) 754 1040 Mail: ddonadio@ucdavis.edu Further information

Prof. Dr. Omar Valsson Department of Chemistry University of North Texas 1155 Union Circle #305070 Denton, Texas 76203 Tel: +1 940 369 7593 Mail: omar.valsson@unt.edu Further information

Student seminar cycle This activity is meant to foster scientific exchange between students and to help them to organize the other student activities. It takes place every month, alternating between Mainz and Darmstadt, and in combination with the Lecture cycle. Students are requested to periodically present their research progress in front of the other students (ideally once per year), taking into account the interdisciplinary background of the audience. Presentations are no longer than 30min plus discussion (two presentations per session). This meeting are also used to elect the student speakers and discuss IRTG and CRC-TR related issues among the students, such as suggestions for the annual retreat, the complementary training opportunities, external guests, and the organization of the summer schools. The students organize this activity themselves, with the support of the IRTG heads and coordinators.

Project G: Central soft matter simulation platform The goals of project G in the second funding phase of the TRR 146 have been the implementation of new methods of general interest into the molecular dynamics simulation environment ESPResSo++ Guzman et al. (2019), which can be used as foundation for research projects inside the TRR 146, and the optimization of ESPResSo++ to efficiently use modern HPC resources and therefore to become performance competitive with state-of-the-art MD environments like LAMMPS. Project G has been successful integrating new simulation methods by coupling ESPResSo++ with the ScaFaCos library Hofmann et al. (2018), Arnold et al. (2013) to provide fast parallelized long-range interaction algorithm (e.g. P3M / multipolar P3M), developing and implementing a new approach for Lees-Edwards boundary conditions to provide a fast parallel implementation of shear boundary conditions. The performance optimization of the ESPResSo++ environment included to change the memory layout to benefit from […]

Integrated research training group (IRTG) The integrated research training group (IRTG) of the TRR 146 provides a joint structured graduate education in the area of Computational Materials Science for the graduate students and young postdocs in the TRR 146 as well as other interested candidates working in related areas. The goals of the IRTG are threefold: 1) to provide students with the interdisciplinary background required for the research activities in the TRR 146, and to prepare them for a possible career in the area of theoretical Materials Sciences 2) to ensure common standards in the education of all graduate students in the TRR 146 by means of a well structured supervision and management program, 3) to establish and strengthen links within the TRR 146 already at the level of graduate students and young postdoctoral researchers. Special emphasis is placed on promoting exchange between groups within and outside of the TRR […]