[gmx-users] Contraints on both angles and dihedrals
felipe.merino at mpi-dortmund.mpg.de
Wed May 9 09:57:05 CEST 2018
I guess you can always get a similar final result using some stiff
restraints with gromacs/plumed.
On 09/05/18 09:48, Ahmet Yildirim wrote:
> 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:
>> 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
>>> However, the angle and dihedral restraints do not make it rigid as I
>>> 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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