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B4: Adaptive resolution simulations with general configurational Hamiltonians

Adaptive resolution methods, in which particles can be treated dynamically at different levels of resolution, make multi-scale simulations feasible for liquid systems and soft matter. In this project we plan to extend the capabilities of currently available adaptive resolution simulations schemes (AdResS) to the general case of configurational Hamiltonians. Such methodological development will make it possible to perform, for example, adaptive simulations with explicit treatment of long-range forces, and adaptive QM/MM simulations, in which the dynamics of the high-resolution part of the system is treated at full quantum mechanical level.


Combined Experimental and Theoretical Investigation of Heating Rate on Growth of Iron Oxide Nanoparticles
Hamed Sharifi Dehsari, Maziar Heidari, Anielen Halda Ribeiro, Wolfgang Tremel, Gerhard Jakob, Davide Donadio, Raffaello Potestio, Kamal Asadi
Chemistry of Materials 29 (22), 9648-9656 (2017);
doi:10.1021/acs.chemmater.7b02872

From Classical to Quantum and Back: A Hamiltonian Scheme for Adaptive Multiresolution Classical/Path-Integral Simulations
Karsten Kreis, Mark E. Tuckerman, Davide Donadio, Kurt Kremer, Raffaello Potestio
J. Chem. Theory Comput. 12 (7), 3030-3039 (2016);
doi:10.1021/acs.jctc.6b00242

Accurate and general treatment of electrostatic interaction in Hamiltonian adaptive resolution simulations
M. Heidari, R. Cortes-Huerto, D. Donadio, R. Potestio
The European Physical Journal Special Topics 225 (8-9), 1505-1526 (2016);
doi:10.1140/epjst/e2016-60151-6

Toward Hamiltonian Adaptive QM/MM: Accurate Solvent Structures Using Many-Body Potentials
Jelle M. Boereboom, Raffaello Potestio, Davide Donadio, Rosa E. Bulo
J. Chem. Theory Comput. 12 (8), 3441-3448 (2016);
doi:10.1021/acs.jctc.6b00205

Reply to comments by R. Klein on Advantages and challenges in coupling an ideal gas to atomistic models in adaptive resolution simulations
K. Kreis, A. C. Fogarty, K. Kremer, R. Potestio
The European Physical Journal Special Topics 224 (12), 2505-2506 (2015);
doi:10.1140/epjst/e2015-02533-5

Advantages and challenges in coupling an ideal gas to atomistic models in adaptive resolution simulations
K. Kreis, A. C. Fogarty, K. Kremer, R. Potestio
The European Physical Journal Special Topics 224 (12), 2289-2304 (2015);
doi:10.1140/epjst/e2015-02412-1

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