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Data Category rcsb_nmr_force_constants

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General

Category name
rcsb_nmr_force_constants
Required in PDB entries
no
Category group membership
rcsb_group
Used in current PDB entries
No

Category Relationship Diagrams

70
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Category Description 

 
Enter 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

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

Key Data Items

Category Data Items

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