Efficient Calculation of Fragment Molecular Orbital Method with Continuous Multipole Method
نویسندگان
چکیده
منابع مشابه
Efficient 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...
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We introduce the continuous fast multipole method (CFMM), a generalization of the fast multipole method for calculating Coulomb interaction of point charges. The CFMM calculates Coulomb interactions between charge distributions, represented by continuous functions, in work scaling linearly with their number for constant density systems. Model calculations suggest that for errors in the potentia...
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Performing accurate calculations on large molecular systems is desirable for closed- and open-shell systems. In this work, the fragment molecular orbital method is extended to open-shell systems and implemented in the GAMESS (General Atomic and Molecular Electronic Structure System) program package. The accuracy of the method is tested, and the ability to reproduce reaction enthalpies is demons...
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Fragment molecular orbital (FMO) method provides a novel tool for ab initio calculations of large biomolecules. This method overcomes the size limitation difficulties in conventional molecular orbital methods and has several advantages compared to classical force field approaches. While there are many features in this method, we here focus on explaining the issues related to protein-ligand bind...
متن کاملFully 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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ژورنال
عنوان ژورنال: Journal of Computer Aided Chemistry
سال: 2012
ISSN: 1345-8647
DOI: 10.2751/jcac.13.44