Volume 2 Chapter 3 3D-Constrain Sub-menu SUMMARY

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SYMM-CHECK

Function

SYMM-CHECK can be toggled ON and OFF and is associated with the NON-BONDED search mechanism.

SYMM-CHECK OFF (button is not highlighted): all valid nonbonded contacts to a given atom of the target molecule are displayed as hits and can be included in the TAB and SUM files. This can include contacts that are symmetry related to each other, i.e. the hits located are not symmetry-unique.

SYMM-CHECK ON (button highlighted): only the symmetry-unique contacts are displayed and can be included in TAB and SUM files.

The default option is SYMM-CHECK ON (button is highlighted)

Example

Consider a search for intermolecular O....N contacts within some specified contact distance limit in the target molecule. Suppose that the O atom forms three O...N contacts, but that two of these are symmetry-related.

With SYMM-CHECK ON, only the two unique contacts are displayed, i.e. one of the two symmetry-related O...N contacts is suppressed.

Applications

SYMM-CHECK ON is the normal mode of operation: under this condition the results will generate correct descriptive statistics for a complete distribution of nonbonded contacts.

SYMM-CHECK OFF is used when the number of contacts to a given target atom type is of interest in a given study.

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