[gmx-users] Contraints on both angles and dihedrals

[Ahmet Yildirim]

Hi,

I am facing with the same problem... Unfortunately GROMACS does not have
the capability to constraint all the internal coordinates (bond lengths,
bond angles and dihedral angles) of a certain group (e.g. ligand) in the
simulation system. Hope that Developers will take into consideration the
implementation of such a feature to the next version :)



On 8 May 2018 at 14:23, Mark Abraham <mark.j.abraham at gmail.com> wrote:

> Hi,
>
> There is no general support for rigid body dynamics in GROMACS.
>
> Mark
>
> 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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-- 
Ahmet Yildirim