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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. 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