[gmx-users] Contraints on both angles and dihedrals

[Qasim Pars]

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,