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Symmetry Function

For POTEntial=SYMMetry, a soft-square function (Eq. 18.10) is used to restrain signed distance differences to specified values. The two distances are specified by a pair of ASSIgn statements:

The second distance of a given pair of distances is subtracted from the first; the distance difference can have negative values. The functional form is similar to the soft-square function (Section 18.3.3), except that the switching region is symmetrically arranged around the ideal distance difference (i.e., the program switches to the soft asymptote for as well as for ) and is defined as


where D denotes the distance difference between the two assigned distances. The distances and are obtained by various averaging methods as described in Section 18.2.

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