scientific article; zbMATH DE number 1335852

MaRDI QIDQ4258537zbMATH OpenFDO

Authors Tom Darden

Publication date 9 January 2000

zbMATH Keywords

Ewald summationfree energy differencesmolecular dynamics simulations

Mathematics Subject Classification ID

Computational methods for problems pertaining to biology (92-08) Biophysics (92C05) Biochemistry, molecular biology (92C40)

Recommendations

• Ewald summation technique for one-dimensional charge distributions
• Free energy of a screened ion pair
• Taming the Ewald sum in the computer simulation of charged systems
• Comments on ``Ewald summation technique for one-dimensional charge distributions
• Ewald summation of electrostatic interactions of systems with finite extent in two of three dimensions
• NFFT based Ewald summation for electrostatic systems with charges and dipoles
• Modified Wolf electrostatic summation: Incorporating an empirical charge overlap
• Free energy and dissipation rate for reaction diffusion processes of electrically charged species
• The Ewald sums for singly, doubly and triply periodic electrostatic systems
• Optimal Site Charge Models for Molecular Electrostatic Potentials

Cited in

(5)

• Taming the Ewald sum in the computer simulation of charged systems
• The free energy of systems with net charge
• Free energy of a screened ion pair
• Modified Wolf electrostatic summation: Incorporating an empirical charge overlap
• GIBBS FREE ENERGY OF A SYSTEM OF TWO HIGHLY CHARGED PLATES IMMERSED IN AN ELECTROLYTE

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