SYMMetric_linkage { symmetric_linkage-statement } END
This statement must be invoked from the main level of X-PLOR.
symmetric_linkage-statement:==
BOND atom-spec atom-spec
defines a covalent bond between two atoms.
ANGLe atom-spec atom-spec atom-spec
defines a bond angle.
DIHEdral_angle atom-spec atom-spec
atom-spec
atom-spec
defines a dihedral angle.
AUTOexclude
excludes (1-2, 1-3 and 1-4) invalid non-bonded interactions cause by the
symmetric linkages.
EXCLude atom-spec atom-spec ... END
defines exclusion of non-bonded interactions between first atom
and the following atoms in the statement.
atom-spec
NCS=internal non-crystallographic symmetry operation ID
ATOM=atom selection (see X-PLOR Section 2.15)
THREshold real
defines a threshold value for monitoring the phi-psi conformation
energy in energy minimization or molecular dynamics calculation
(default 4.0 Kcal/mol).