[Seminar] Enhanced sampling hybrid Monte Carlo methods in GROMACS package: Multi-HMC-GROMACS

Seminar

Title: Enhanced sampling hybrid Monte Carlo methods in GROMACS package: Multi-HMC-GROMACS

Speaker: Elena Akhmatskaya

Affiliation: Basque Center for Applied Mathematics (BCAM), Spain

Host: António M. Baptista, Molecular Simulation Lab

Abstract:
We summarize recent progress in the development of hybrid Monte Carlo (HMC) methods, based on Molecular Dynamics and Monte Carlo approaches. We also present the software code, which provides researchers and practitioners with access to the state-of-the-art HMC simulation techniques. The code, called Multi-HMC-GROMACS, retains all the features of the popular open source molecular simulation toolkit GROMACS while offering enhanced sampling methods, as well as the efficient integrating schemes, thermostats and barostats, presently not available in the original GROMACS package.