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

[Justin Lemkul]

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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Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

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