- Multiscale molecular dynamics and the reverse mapping problem
- Book title
- Trends in computational nanomechanics: transcending length and time scales
- Pages (from-to)
- Number of pages
- Dordrecht: Springer
- Challenges and advances in computational chemistry and physics
- Volume | Edition (Serie)
- Document type
- Faculty of Science (FNWI)
- Van 't Hoff Institute for Molecular Sciences (HIMS)
Multiscale techniques are becoming increasingly important for molecular simulation as a result of interest in increasingly complex problems involving events occurring over multiple time and length scales. Here, inspired by the success of the multiscale quantum mechanics/molecular mechanics (QM/MM) methods, we introduce a hybrid, adaptive resolution, multiscale molecular dynamics method that combines accurate, atomistic, modeling of key regions of the system with a coarse-grained modeling of the remainder of the system. Hybrid multiscale methods must solve the interfacial hand-shaking problem of coupling together different levels of description in different spatial regions of the system; in addition, to implement an adaptive resolution algorithm to correctly model diffusive systems, one must have a procedure in place to dynamically change the representation of a molecule, either from a finer to a coarser level or vice versa. We propose a solution to these problems through a detailed energy analysis and the use of a rotational dynamics to align molecular fragments. The algorithms we propose significantly advance the state-of-the-art and should serve to spur significant advances in our ability to model complex chemical systems.
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