4 papers
Atom-centered electric multipole moments dynamically generated from QM/MM MD simulations
Andrea Levy, Andrej Antalík, Jógvan Magnus Haugaard Olsen +1
Atom-centered electric multipole moments can be extremely useful in chemistry as they enable the systematic mapping of a complex electrostatic problem to a simpler model. However,…
Making Puzzle Pieces Fit or Reshaping MiMiC for Multiscale Simulations with CP2K and More
Andrej Antalík, Andrea Levy, Sophia K. Johnson +2
MiMiC is a framework for modeling large-scale chemical processes that require treatment at multiple resolutions. It does not aim to implement single-handedly all methods required t…
OpenMM-MiMiC Interface for Efficient and Flexible Multiscale Simulations
Andrea Levy, Andrej Antalík, Jógvan Magnus Haugaard Olsen +1
MiMiC is a flexible and efficient framework for multiscale simulations in which different subsystems are treated by individual client programs. In this work, we present a new inter…
MiMiC: A High-Performance Framework for Multiscale Molecular Dynamics Simulations
Andrej Antalík, Andrea Levy, Sonata Kvedaravičiūtė +13
MiMiC is a framework for performing multiscale simulations in which loosely coupled external programs describe individual subsystems at different resolutions and levels of theory.…