J(w) mapping script mode - relaxation interactions

Prior to calculating the J(ω) 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=21]
# 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=25]
# Define the chemical shift relaxation interaction.
value.set(val=-172 * 1e-6, param='csa')



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