[gmx-users] Contraints on both angles and dihedrals

Mark Abraham mark.j.abraham at gmail.com
Tue May 8 13:23:22 CEST 2018


There is no general support for rigid body dynamics in GROMACS.


On Tue, May 8, 2018, 12:52 Qasim Pars <qasimpars at gmail.com> wrote:

> 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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