Population control of multiple walker simulations via a birth/death process (A10*)

• Subject Area: Mathematics ; Statistical Physics, Nonlinear Dynamics, Complex Systems, Soft and Fluid Matter, Biological Physics
• Term: since 2022
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 233630050

Conventional Molecular Dynamics simulations are unable to access long-time-scale phenomena that are associated with crossing high free energy barriers. One strategy to alleviate this time scale problem is to employ collective variable (CV) based enhanced sampling methods such as metadynamics. In this project, we propose to develop a population control scheme for multiple walker CV-based enhanced sampling based on a recently introduced birth/death accelerated Langevin sampling algorithm. We will adapt the birth/death scheme to atomistic/molecular systems and integrate it into a CV-based multiple walker framework.

• DFG Programme: CRC/Transregios
• Subproject of: TRR 146: Multiscale Simulation Methods in Soft Matter Systems
• Applicant Institution: Johannes Gutenberg-Universität Mainz
• Project Heads: Privatdozent Dr. Burkhard Dünweg; Professorin Dr. Lisa Hartung