[gmx-users] Simulations with Nitroxide Spin Label

[akk5r]

Hi,

Does anyone know if there is a way to incorporate a nitroxide spin labels
into a gromacs simulation of proteins in water. With NMR and EPR it is
possible to obtain distance restraints between labels, and I am interested
to incorporate these restraints into my simulation. If there is a way to
incorporate the label, what force fields have parameters for the nitroxide? 

Best Wishes,
Ali Khan


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