11 Constraints

Six forms of constraints are available in CONGEN: harmonic atom constraints, harmonic dihedral constraints, fixed atom constraints, Nuclear Overhauser Enhancement (NOE) distance constraints from NMR spectroscopy, dihedral angle constraints based on J coupling constants determined by NMR, and fixed bond and angle constraints (SHAKE).

• Harmonic Atom: Hold atoms in place
• Harmonic Dihedrals: Hold dihedrals near selected values
• Fixed Atoms: Fix atoms rigidly.
• NMR Constraints: NOE distance and J coupling constraints.
• Shake Command: Fix bond lengths or angles during dynamics.
• Atom Selection: syntax rules for atom specifications.