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Electromagnetism / Molecular modelling / Potential theory / Theoretical chemistry / Molecular dynamics / Ewald summation / Electric potential energy / Crystal / Energy drift / Chemistry / Physics / Computational chemistry


Molecular Simulation, Vol. 31, No. 11, 15 September 2005, 739–748 Modified Wolf electrostatic summation: Incorporating
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Document Date: 2006-08-28 09:50:15

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City

Piscataway / London / San Diego / /

Company

S. H. GAROFALINI* Interfacial Molecular Science Laboratory / /

Country

United States / /

Currency

pence / /

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Facility

Rutgers University / /

IndustryTerm

reciprocal space energy / energy correction term / energy conservation / large electrostatic energy / numerical integrator / charge-neutralized real space energy / self energy / real space energy / electrostatic energy / ionic systems / energy conservation behavior / type algorithm / condensed matter systems / covalent systems / energy drift / possible energy drift / upward energy drift / interaction energy / 3D periodic systems / energy / energy expression / /

Organization

Rutgers University / /

Person

G. Grosso / Masanori Kohyama / Eele / /

Position

Empirical *Corresponding author / G.P. / /

ProvinceOrState

New Jersey / /

Technology

symplectic velocity-Verlet type algorithm / computational chemistry / Simulation / /

URL

http /

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