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Dr. Joseph F. Rudzinski Max-Planck-Institut für Polymerforschung Ackermannweg 10 D-55128 Mainz Tel: +49 6131 379478 Mail: rudzinski@mpip-mainz.mpg.de Further information
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 […]
Dr. Yuki Nagata Max Planck-Institut für Polymerforschung Ackermannweg 10 D-55128 Mainz Tel: +49 6131 379380 Fax: +49 6131 379360 Mail: nagata@mpip-mainz.mpg.de Further information
Dr. Denis Andrienko Max Planck-Institut für Polymerforschung Ackermannweg 10 D-55128 Mainz Tel: +49 6131 379340 Fax: +49 6131 379340 Mail: denis.andrienko@mpip-mainz.mpg.de Further information
Dr. Tristan Bereau Max Planck-Institut für Polymerforschung Ackermannweg 10 D-55128 Mainz Tel: +49 6131 379478 Fax: +49 6131 379340 Mail: bereau@mpip-mainz.mpg.de Further information
Prof. Dr. Michele Cascella Department of Chemistry The Faculty of Mathematics and Natural Sciences Sem Sælands vei 26 0371Oslo, Norway Tel: +47 22855420 Mail: michele.cascella@kjemi.uio.no Further information
Dr. Robin Cortes-Huerto Max Planck-Institut für Polymerforschung Ackermannweg 10 D-55128 Mainz Tel: +49 6131 379-201 Fax: +49 6131 379340 Mail: corteshu@mpip-mainz.mpg.de Further information
Dr. Kostas Daoulas Max Planck-Institut für Polymerforschung Ackermannweg 10 D-55128 Mainz Tel: +49 6131 379 218 Fax: :+49 6131 379340 Mail: kostas.daoulas@mpip-mainz.mpg.de Further information
Prof. Dr. Gregor Diezemann Department Chemie Johannes Gutenberg-Universität Mainz Duesbergweg 10-14 D-55128 Mainz Tel: +49 6131 39 23735 Mail: diezeman@uni-mainz.de Further information
Prof. Dr. Burkhard Dünweg Max Planck-Institut für Polymerforschung Ackermannweg 10 D-55128 Mainz Tel: +49 6131 379198 Mail: duenweg@mpip-mainz.mpg.de Further information