Hi,
I guess you can always get a similar final result using some stiff
restraints with gromacs/plumed.
Best
Felipe
On 09/05/18 09:48, Ahmet Yildirim wrote:
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 <[email protected]> wrote:
Hi,
There is no general support for rigid body dynamics in GROMACS.
Mark
On Tue, May 8, 2018, 12:52 Qasim Pars <[email protected]> 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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Felipe Merino,
Max Planck Institute for Molecular Physiology
Department of Structural Biochemistry
Otto-Hahn-Str. 11
44227 Dortmund
Phone: +49 231 133 2307
ORCID: https://orcid.org/0000-0003-4166-8747
Publons: https://publons.com/a/1305699/
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