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Syntax
- FLAGs {
flag-statement
} END - is invoked from the main level of X-PLOR. Note: certain energy terms that are initially off will be turned on automatically when statements related to this energy are invoked, but this is generally not the case.
- flag-statement:==
-
- EXCLude {*energy-term* }
- excludes specified energy-terms.
- INCLude {*energy-term* }
- includes specified energy-terms.
- EXCLude {
- energy-term:==
-
- ANGL
- specifies bond angle energy (default: on).
- BOND
- specifies covalent bond energy (default: on).
- CDIH
- specifies dihedral angle restraints energy (default: off).
- DG
- is a distance geometry restraint term (see Chapter 37) (default: off).
- DIHE
- specifies dihedral angle energy (default: on).
- ELEC
- specifies intramolecular electrostatic energy (default: on).
- HARM
- specifies a harmonic energy that restrains the positions of the molecule (default: off).
- HBON
- specifies explicit hydrogen-bond energy (default: off).
- IMPR
- specifies improper dihedral angle (e.g., chirality and planarity) energy (default: on).
- NCS
- specifies non-crystallographic positional restraint energy (default: off).
- NOE
- specifies distance restraints (see Chapter 20) (default: off).
- PELE
- specifies symmetry-related electrostatic energy (default: off).
- PLAN
- specifies planarity restraints energy (default: off).
- PVDW
- specifies symmetry-related van der Waals energy (default: off).
- RELA
- is a complete matrix relaxation effective energy term (see Chapter 39) (default: off).
- VDW
- specifies intramolecular van der Waals energy (default: on).
- XREF
- specifies crystallographic effective energy (default: off).
Xplor-NIH 2025-03-21