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, > > -- > > Gromacs Users mailing list > > > > * Please search the archive at > > http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before > > posting! > > > > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > > > > * For (un)subscribe requests visit > > https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or > > send a mail to [email protected]. > > > -- > Gromacs Users mailing list > > * Please search the archive at http://www.gromacs.org/Support > /Mailing_Lists/GMX-Users_List before posting! > > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > > * For (un)subscribe requests visit > https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or > send a mail to [email protected]. > -- Ahmet Yildirim -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to [email protected].
