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Analysis of Conformational Energy Terms

There are two facilities in XPLOR to analyze the bond, angle, dihedral, improper, and h-bond energy terms. The print statement provides a listing of pertinent information about selected bonds, angles, dihedrals, impropers, and hydrogen bonds. The listing of the print statement can be further reduced by use of the constraints interaction statement (see Section 4.7). The pick statement allows one to pick specific energy terms independent of the actual list of bonds, angles, dihedrals, and impropers in the molecular structure.

Subsections

Syntax of the Print Statement
Syntax of the Pick Statement
Requirements
Example: Print Bond Length and Bond Angle Deviations
Example: Print All Bonds of a Selected Set of Atoms
Example: Pick Bond Geometry
Example: Pick Distance between Two Atoms
Example: Pick Bond Angle among Three Atoms

Xplor-NIH 2025-03-21