[gmx-users] Simulations with Nitroxide Spin Label

akk5r akk5r at virginia.edu
Thu Feb 6 16:36:37 CET 2014


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

View this message in context: http://gromacs.5086.x6.nabble.com/Simulations-with-Nitroxide-Spin-Label-tp5014366.html
Sent from the GROMACS Users Forum mailing list archive at Nabble.com.

More information about the gromacs.org_gmx-users mailing list