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

Justin Lemkul jalemkul at vt.edu
Mon Apr 15 12:10:58 CEST 2013

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 A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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