Invese Monte Carlo method for determination of effective potentials for coarse-grained models

Alexander Lyubartsev
University of Stockholm
Division of Physical Chemistry

An approach to build effective potentials for coarse-grained models from atomistic simulations is presented. On the first step, atomistic simulations are carried out from which radial distribution functions between different atoms or molecular fragments are defined. Then, a coarse-grained model of the system is formulated which contains substantially less degrees of freedom than the original system. Next, the inverse problem is solved: to find effecive potentials which provide, for the coarse-grained model, the same structural properties (radial distribution functions) as the atomistic simulations. The latter problem can be solved by the inverse Monte Carlo method, main ideas of which will be presented in the talk. Finally, the effective potentials can be used for simulations within the coarse-grained model on longer length- and time- scale. Several examples of effective potentials are considered: solvent-mediated potentials for ions in water solution, between ions and DNA and effective potentials for coarse-grained lipid model. Example of using the coarse-grained lipid model in mesoscale simulations of lipids and lipid assemblies is demonstrated.

Presentation (PowerPoint File)

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