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The gayberne styles compute a Gay-Berne anisotropic LJ interaction Berardi between pairs of ellipsoidal particles or an ellipsoidal and spherical particle via the formulas.
Ur controls the shifted distance dependent interaction based on the distance of closest approach of the two particles h12 and the user-specified shift parameter gamma.
For large uniform molecules it has been Nicholas Brighton personal life that the energy parameters are approximately representable in terms of local contact curvatures Gat :. The variable names utilized as potential parameters are for the most part taken from Everaers in order to be consistent with the RE-squared pair potential. Details on the upsilon and mu parameters are given.
More details of the Gay-Berne formulation are given in the references listed below and in this supplementary document. The last coefficient is optional. It is typical with the Gay-Berne potential to define sigma as the minimum of the 3 shape diameters of the particles involved in an I,I interaction, though this is not required.
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If you do list them when I! This is much cheaper to compute than the full Gay-Berne formula.
The one exception is that if the 3 shape parameters are set to 0. Styles with a gpuintelkkompor opt suffix are functionally the same as the corresponding style without the suffix.
They have been optimized to run Srockport, depending on your available hardware, Fall out boy concert Waterlooville discussed on the Speed packages doc page. The accelerated styles take the same arguments and should produce the same results, except for round-off and precision issues. See the Build package doc page for more info. You can specify the accelerated styles explicitly in your input script by including their suffix, or you can use the -suffix command-line switch when you invoke LAMMPS, or you can use the suffix command in your input script.
See the Speed packages doc page for more instructions on how to use the accelerated styles effectively. For atom type pairs I,J and I! The default mix Gay berne Stockport is geometric.
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There is no shifting performed for ellipsoidal interactions due to the anisotropic dependence of the interaction. It does not support the innermiddleouter keywords. It also require they store a per-type shape. The particles cannot store a per-particle diameter.
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