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Note: Modification of the Gay-Berne potential for improved accuracy and speed
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10.1063/1.4729745
/content/aip/journal/jcp/136/22/10.1063/1.4729745
http://aip.metastore.ingenta.com/content/aip/journal/jcp/136/22/10.1063/1.4729745

Figures

Image of FIG. 1.
FIG. 1.

Energy of interaction of two linear, tetratomic LJ molecules of bond length 2σ/3 (full line) and the approximation obtained by either the original or modified GB potential (dashed line) with l = 3 and d = 5. The binding energy of the side-by-side configuration is set to unity in all cases. The unit of length is σ of the LJ interaction. See text for details.

Tables

Generic image for table
Table I.

Angular-averaged unsigned errors for selected intermolecular distances r for the original and modified GB potential with respect to the linear LJ tetratomic, obtained by unbiased Monte Carlo sampling over 108 cycles. Identical values of l = 3 and d = 5 are used in the comparison.

Generic image for table
Table II.

Like Table I, but with respect to the interaction of one LJ tetratomic (l = 3) with a LJ atom (l = ε = σ = 1). The binding energy ratio between “orthogonal” and “parallel” configurations is 2.40, that of the reference system.

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/content/aip/journal/jcp/136/22/10.1063/1.4729745
2012-06-12
2014-04-23
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Note: Modification of the Gay-Berne potential for improved accuracy and speed
http://aip.metastore.ingenta.com/content/aip/journal/jcp/136/22/10.1063/1.4729745
10.1063/1.4729745
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