[gmx-users] Should I restrain omega dihedrals or just phi/psi?

Daniel Bauer danijoo at headlezz.net
Tue Dec 20 14:08:58 CET 2016


Im working on MD simulations of membrane proteins and want to restrain the
backbone dihedrals of some amino acids. I now wonder if its sufficient to
restrain only phi/psi dihedrals as shown in the manual (
http://www.gromacs.org/Documentation/How-tos/Dihedral_Restraints), or if I
should also set restrains on omega dihedrals?

 (I dont think it matters but Im using Gromacs 2016.1)

Best regards,
Daniel Bauer

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