[gmx-users] Dihedral restraint for entire super structure

Nagasree Garapati nagasree.garapati at mail.wvu.edu
Mon May 13 22:01:53 CEST 2019


I am trying to model a MOF solvation in water. I would like to treat MOF as a rigid framework.

I have non-bonded parameters of MOF available from literature and bonded parameters from UFF (calculated using Avogadro)

I mentioned bond and angle constraints in my mdp files and I would like to specify dihedral restraints so as to maintain MOF rigid.

How can I restrain all the dihedrals of MOF in dihedral restrain, for a single unit cell I have about 1000 dihedrals.

Thank You

With Regards
Nagasree Garapati
Research Assistant Professor
Dept of Chemical and Biomedical Engineering
West Virginia University
PO Box 6102
Morgantown, WV 26506-6102
304 293-5028<tel:304%20293-5028>(O)
304 276-3674(M)

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