dorsal/arxiv
View SchemaElectrostatic potentials and free energies of solvation of polar and charged molecules
| Authors | Gerhard Hummer, Lawrence R. Pratt, Angel E. Garcia, Bruce J. Berne, Steven W. Rick |
|---|---|
| Categories | |
| ArXiv ID | physics/9704020 |
| URL | https://arxiv.org/abs/physics/9704020 |
| Journal | J. Phys. Chem. B 101, 3017-3020 (1997) |
Abstract
Theories of solvation free energies often involve electrostatic potentials at the position of a solute charge. Simulation calculations that apply cutoffs and periodic boundary conditions based on molecular centers result in center-dependent contributions to electrostatic energies due to a systematic sorting of charges in radial shells. This sorting of charges induces a surface-charge density at the cutoff sphere or simulation-box boundary that depends on the choice of molecular centers. We identify a simple solution that gives correct, center-independent results, namely the radial integration of charge densities. Our conclusions are illustrated for a Lennard-Jones solute in water. The present results can affect the parameterization of force fields.
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"abstract": "Theories of solvation free energies often involve electrostatic potentials at\nthe position of a solute charge. Simulation calculations that apply cutoffs and\nperiodic boundary conditions based on molecular centers result in\ncenter-dependent contributions to electrostatic energies due to a systematic\nsorting of charges in radial shells. This sorting of charges induces a\nsurface-charge density at the cutoff sphere or simulation-box boundary that\ndepends on the choice of molecular centers. We identify a simple solution that\ngives correct, center-independent results, namely the radial integration of\ncharge densities. Our conclusions are illustrated for a Lennard-Jones solute in\nwater. The present results can affect the parameterization of force fields.",
"arxiv_id": "physics/9704020",
"authors": [
"Gerhard Hummer",
"Lawrence R. Pratt",
"Angel E. Garcia",
"Bruce J. Berne",
"Steven W. Rick"
],
"categories": [
"physics.chem-ph",
"physics.bio-ph",
"physics.comp-ph"
],
"journal_ref": "J. Phys. Chem. B 101, 3017-3020 (1997)",
"title": "Electrostatic potentials and free energies of solvation of polar and charged molecules",
"url": "https://arxiv.org/abs/physics/9704020"
},
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