[gmx-users] Pulling along dihedral angle as the reaction coordinate
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
Justin A. Lemkul, Ph.D.
Department of Biochemistry
jalemkul[at]vt.edu | (540) 231-9080
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