Recent Advances in Fragment Molecular Orbital-Based Molecular Dynamics (FMO-MD) Simulations
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چکیده
منابع مشابه
Fragment Molecular Orbital Molecular Dynamics with the Fully Analytic Energy Gradient.
Fragment molecular orbital molecular dynamics (FMO-MD) with periodic boundary conditions is performed on liquid water using the analytic energy gradient, the electrostatic potential point charge approximation, and the electrostatic dimer approximation. Compared to previous FMO-MD simulations of water that used an approximate energy gradient, inclusion of the response terms to provide a fully an...
متن کاملFMO-MD simulations on the hydration of formaldehyde in water solution with constraint dynamics.
Full-quantum mechanical fragment molecular orbital-based molecular dynamics (FMO-MD) simulations were applied to the hydration reaction of formaldehyde in water solution under neutral conditions. Two mechanisms, a concerted and a stepwise one, were considered with respect to the nucleophilic addition and the proton transfer. Preliminary molecular orbital calculations by means of polarized conti...
متن کاملMulti-state Approach to Chemical Reactivity in Fragment Based Quantum Chemistry Calculations.
We introduce a multistate framework for Fragment Molecular Orbital (FMO) quantum mechanical calculations and implement it in the context of protonated water clusters. The purpose of the framework is to address issues of nonuniqueness and dynamic fragmentation in FMO as well as other related fragment methods. We demonstrate that our new approach, Fragment Molecular Orbital Multistate Reactive Mo...
متن کاملEfficient molecular dynamics simulations of multiple radical center systems based on the fragment molecular orbital method.
The fully analytic energy gradient has been developed and implemented for the restricted open-shell Hartree-Fock (ROHF) method based on the fragment molecular orbital (FMO) theory for systems that have multiple open-shell molecules. The accuracy of the analytic ROHF energy gradient is compared with the corresponding numerical gradient, illustrating the accuracy of the analytic gradient. The ROH...
متن کاملOpen-architecture Implementation of Fragment Molecular Orbital Method for Peta-scale Computing
We present our perspective and goals on highperformance computing for nanoscience in accordance with the global trend toward “peta-scale computing.” After reviewing our results obtained through the grid-enabled version of the fragment molecular orbital method (FMO) on the grid testbed by the Japanese Grid Project, National Research Grid Initiative (NAREGI), we show that FMO is one of the best c...
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