[gmx-users] Pulling along dihedral angle as the reaction coordinate

neeru sharma neeru.bioinfo at gmail.com
Tue Apr 16 06:53:23 CEST 2013

I came across one such application name PLUMED plugin for gromacs, for
dihedral restraints as the reaction coordinate.
If you can suggest any other application for the same, kindly let me know.


> On 4/15/13 2:27 AM, neeru sharma wrote:
> > Dear gromacs users,
> >
> >
> > I want to calculate PMF using pull code in gromacs, taking a psi angle as
> > the reaction coordinate.
> > I have a doubt where it is possible with the geometry options, currently
> > available in gromacs?
> >
> This is an application of either dihedral restraints or the new enforced
> rotation options.
> -Justin

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