Data Category pdbx_nmr_force_constants

General

Category name
pdbx_nmr_force_constants
Required in PDB entries
no
Category group membership
nmr_group  pdbx_group
Used in current PDB entries
No

Category Relationship Diagrams

70
View full category relationship diagram including all dictionary data categories

Category Description

 
The final force constants, including units, employed for the various
experimental constraints, covalent geometry constraints, and the non-bonded
interaction terms in the target function used for simulated annealing.

Category Example

 
 _pdbx_nmr_force_constants.entry_id                                      1ABC
 _pdbx_nmr_force_constants.exptl_distance_term                            30.
 _pdbx_nmr_force_constants.exptl_distance_term_units                     'kcal/mol/A**2'
 _pdbx_nmr_force_constants.exptl_torsion_angles_term                      200.
 _pdbx_nmr_force_constants.exptl_torsion_angles_term_units               'kcal/mol/rad**2'
 _pdbx_nmr_force_constants.exptl_J_coupling_term                          1.
 _pdbx_nmr_force_constants.exptl_J_coupling_term_units                   'kcal/mol/Hz**2'
 _pdbx_nmr_force_constants.exptl_13C_shift_term                           0.5
 _pdbx_nmr_force_constants.exptl_13C_shift_term_units                    'kcal/mol/ppm**2'
 _pdbx_nmr_force_constants.exptl_1H_shift_term                            7.5
 _pdbx_nmr_force_constants.exptl_1H_shift_term_units                     'kcal/mol/ppm**2'
 _pdbx_nmr_force_constants.covalent_geom_bond_term                        1000.
 _pdbx_nmr_force_constants.covalent_geom_bond_term_units                  'kcal/mol/A**2'
 _pdbx_nmr_force_constants.non-bonded_inter_van_der_Waals_term_type       4.
 _pdbx_nmr_force_constants.non-bonded_inter_van_der_Waals_term_units 'kcal/mol/A**4'

Category Data Items