Speaker: Jógvan Magnus Haugaard Olsen
Title: Towards a general and efficient framework for multiscale modeling in computational chemistry
I will present the current progress of the development of a new framework for multiscale modeling in computational chemistry (MiMiC). The aim of the framework is to facilitate the coupling of, in principle, any set of molecular-modeling programs, thus enabling simulations of molecular systems using multiple layers described at different scales and levels of theory, e.g. quantum mechanics, molecular mechanics, coarse-grained, and continuum models. I will show some preliminary benchmarks of a new quantum mechanics / molecular mechanics implementation where the framework has been used to couple the CPMD program and GROMACS.
The Hylleraas seminars alternate between Oslo (room V205) and Tromsø (room C329), and are broadcasted by video conference to the other place. It is possible to follow the seminars externally upon request.