Optimal spline cutoffs for Coulomb and van der Waals interactions

Hong Qiang Ding; Naoki Karasawa; William A. Goddard

doi:10.1016/0009-2614(92)85708-I

Optimal spline cutoffs for Coulomb and van der Waals interactions

Hong Qiang Ding
, Naoki Karasawa
, William A. Goddard

Beckman Institute

Research output: Contribution to journal › Article › peer-review

Abstract

Traditional spline cutoffs of the long-ranged Coulomb interaction gives large errors in the forces which lead to seriously distorted structures. These errors can be drastically reduced (by a factor of 7) by optimally adjusting the cutoffs parameters. Applying to a 453-atom dendrimer, the visibly distorted structure is improved substantially (the rms coordinate deviation is reduced from 1.15 to 0.55 Å).

Original language	English
Pages (from-to)	197-201
Number of pages	5
Journal	Chemical Physics Letters
Volume	193
Issue number	1-3
DOIs	https://doi.org/10.1016/0009-2614(92)85708-I
Publication status	Published - 22 May 1992
Externally published	Yes

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@article{5fabd229da824721b30e0176a11fe220,

title = "Optimal spline cutoffs for Coulomb and van der Waals interactions",

abstract = "Traditional spline cutoffs of the long-ranged Coulomb interaction gives large errors in the forces which lead to seriously distorted structures. These errors can be drastically reduced (by a factor of 7) by optimally adjusting the cutoffs parameters. Applying to a 453-atom dendrimer, the visibly distorted structure is improved substantially (the rms coordinate deviation is reduced from 1.15 to 0.55 {\AA}).",

author = "Ding, \{Hong Qiang\} and Naoki Karasawa and Goddard, \{William A.\}",

year = "1992",

month = may,

day = "22",

doi = "10.1016/0009-2614(92)85708-I",

language = "English",

volume = "193",

pages = "197--201",

journal = "Chemical Physics Letters",

issn = "0009-2614",

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T1 - Optimal spline cutoffs for Coulomb and van der Waals interactions

AU - Ding, Hong Qiang

AU - Karasawa, Naoki

AU - Goddard, William A.

PY - 1992/5/22

Y1 - 1992/5/22

N2 - Traditional spline cutoffs of the long-ranged Coulomb interaction gives large errors in the forces which lead to seriously distorted structures. These errors can be drastically reduced (by a factor of 7) by optimally adjusting the cutoffs parameters. Applying to a 453-atom dendrimer, the visibly distorted structure is improved substantially (the rms coordinate deviation is reduced from 1.15 to 0.55 Å).

AB - Traditional spline cutoffs of the long-ranged Coulomb interaction gives large errors in the forces which lead to seriously distorted structures. These errors can be drastically reduced (by a factor of 7) by optimally adjusting the cutoffs parameters. Applying to a 453-atom dendrimer, the visibly distorted structure is improved substantially (the rms coordinate deviation is reduced from 1.15 to 0.55 Å).

UR - https://www.scopus.com/pages/publications/0038997883

U2 - 10.1016/0009-2614(92)85708-I

DO - 10.1016/0009-2614(92)85708-I

M3 - Article

AN - SCOPUS:0038997883

SN - 0009-2614

VL - 193

SP - 197

EP - 201

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 1-3

ER -

Optimal spline cutoffs for Coulomb and van der Waals interactions

Abstract

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