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physics.comp-ph2013
ProtoMD: A Prototyping Toolkit for Multiscale Molecular Dynamics
Endre Somogyi, Andrew Abi Mansour, Peter J. Ortoleva
ProtoMD is a toolkit that facilitates the development of algorithms for multiscale molecular dynamics (MD) simulations. It is designed for multiscale methods which capture the dyna…
physics.comp-ph2013
Reverse Coarse-graining for Equation-free Modeling: Application to Multiscale Molecular Dynamics
Andrew Abi Mansour, Peter J. Ortoleva
Constructing atom-resolved states from low-resolution data is of practical importance in many areas of science and engineering. This problem is addressed in this paper in the conte…