Consistency testing script mode - relaxation interactions

Prior to calculating the J(0), Fη, and FR2 values, the physical interactions which govern relaxation of the spins must be defined. For the magnetic dipole-dipole relaxation interaction, the user functions are:

[firstnumber=49]
# Define the magnetic dipole-dipole relaxation interaction.
interatom.define(spin_id1='@N', spin_id2='@H', direct_bond=True)
interatom.set_dist(spin_id1='@N', spin_id2='@H', ave_dist=1.02 * 1e-10)

For the chemical shift relaxation interaction, the user function call is:

[firstnumber=53]
# Define the chemical shift relaxation interaction.
value.set(val=-172 * 1e-6, param='csa')

For the angle in degrees between the 15N-1H vector and the principal axis of the 15N chemical shift tensor, the user function call is:

[firstnumber=56]
# Set the angle between the 15N-1H vector and the principal axis of the 15N chemical shift tensor
value.set(val=15.7, param='orientation')



The relax user manual (PDF), created 2016-10-28.