<b>Random matrix theory for an inter-fragment interaction energy matrix in fragment molecular orbital method </b>
نویسندگان
چکیده
منابع مشابه
Fully analytic energy gradient in the fragment molecular orbital method.
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 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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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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ژورنال
عنوان ژورنال: Chem-Bio Informatics Journal
سال: 2018
ISSN: 1347-0442,1347-6297
DOI: 10.1273/cbij.18.123