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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 […]
Dr. Markus Haack Institut für Physik Universität Mainz Staudingerweg 9 D-55128 Mainz Tel: +49 6131 3920490 Fax: +49 6131 3920496 Mail: mhaack@uni-mainz.de Further information
Dr. Sara Jabbari Farouji Institut für Physik Universität Mainz Staudingerweg 9 D-55128 Mainz Tel: +49 6131 3920494 Fax: +49 6131 3920496 Secr: +49 6131 3920495 Mail: sjabbari@uni-mainz.de Further information
Dr. Raffaello Potestio Physics Dept., University of Trento, Italy Via Sommarive 14 I-38123 Povo, Trento Tel: +39 461 282912 Mail: raffaello.potestio@unitn.it Further information
Prof. Dr. Thorsten Raasch Institut für Mathematik Universität Mainz Staudingerweg 9 D-55128 Mainz Tel: +49 6131 3920172 Fax: +49 6131 3923331 Mail: raasch@uni-mainz.de Further information
Dr. Peter Virnau Institut für Physik Universität Mainz Staudingerweg 9 D-55128 Mainz Tel: +49 6131 3920493 Fax: +49 6131 3920496 Mail: virnau@uni-mainz.de Further information
Prof. Dr. Michael Wand Institute of Informatics Universität Mainz Staudinger Weg 9 D-55128 Mainz Tel: +49 6131 3924061 Fax: +49 6131 3923534 Mail: wandm@uni-mainz.de Further information
Prof. Dr. Markus Bachmayr Institut für Mathematik Universität Mainz Staudingerweg 9 D-55128 Mainz Tel: +49 6131 3920172 Fax: +49 6131 3923331 Secr: +49 6131 3922270 Mail: bachmayr@uni-mainz.de Further information
Prof. Dr.-Ing. André Brinkmann Zentrum für Datenverarbeitung Universität Mainz Anselm-Franz-von-Bentzel-Weg 12 D-55099 Mainz Tel: +49 6131 39 26390 Fax: +49 6131 39 26407 Mail: brinkman@uni-mainz.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