Syntax
- 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).
Xplor-NIH 2024-09-13