Fragment Molecular Orbital Molecular Dynamics with the Fully Analytic Energy Gradient
نویسندگان
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...
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The Z-vector equations are derived and implemented for solving the response term due to the external electrostatic potentials, and the corresponding contribution is added to the energy gradients in the framework of the fragment molecular orbital (FMO) method. To practically solve the equations for large molecules like proteins, the equations are decoupled by taking advantage of the local nature...
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The equations for the response terms for the fragment molecular orbital (FMO) method interfaced with the density functional theory (DFT) gradient are derived and implemented. Compared to the previous FMO-DFT gradient, which lacks response terms, the FMO-DFT analytic gradient has improved accuracy for a variety of functionals, when compared to numerical gradients. The FMO-DFT gradient agrees wit...
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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 کاملA combined effective fragment potential-fragment molecular orbital method. I. The energy expression and initial applications.
The effective fragment potential (EFP) method, a model potential for treating solvent effects and other intermolecular interactions, is interfaced with an electronic structure method, the fragment molecular orbital (FMO) method, that is able to retain high accuracy for ab initio calculations on large molecular systems. The accuracy of the total energies in this novel combined FMO/EFP method is ...
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ژورنال
عنوان ژورنال: Journal of Chemical Theory and Computation
سال: 2012
ISSN: 1549-9618,1549-9626
DOI: 10.1021/ct3007869