[gmx-users] Contraints on both angles and dihedrals

Qasim Pars qasimpars at gmail.com
Tue May 8 12:51:52 CEST 2018

Dear users,

I would like to constraint all the angles and dihedrals of a ligand to make it rigid but Gromacs does not have this capability for the dihedrals. However, the angle and dihedral restraints do not make it rigid as I want, as it is very flexible.

Do you have an idea on how I can make the ligand rigid using gromacs?

Thanks in advance,

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