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Order of Exclusion List

The exclusion list order takes a value out of $\pm 1, \pm 2, \pm 3, \pm 4, \pm 5$ which excludes certain non-bonded interactions between neighboring atoms. The meaning of this parameter is identical to the NBXMod variable in X-PLOR:

: $\pm 1$ no nonbonded exclusions, that is, all nonbonded interactions are computed regardless of covalent bonds.
: $\pm 2$ exclude nonbonded interactions between bonded atoms (1-2).
: $\pm 3$ exclude 1-2 and 1-3 angle nonbonded interactions
: $\pm 4$ exclude 1-2, 1-3, and 1-4 nonbonded interactions
: $\pm 5$ same as $\pm 4$ with 1-4 damping parameter for electrostatics and special 1-4 parameter for vdw interaction

The default exclusion list order is 5. A positive value causes explicit nonbonded exclusions to be taken account of, a negative value causes them to be discarded. (See also [6, pp. 57 & 97].)

Helmut Heller
2000-04-19