[gmx-users] reg binding free energy

[Justin Lemkul]

On 3/6/13 8:57 PM, Vishwambhar Bhandare wrote:
> dear gromacs user,
> how i can do binding free energy calculation for RNA duplex in gromacs?
> any tutorial for the same??

Free energy calculations involving interactions between macromolecules are 
typically done with umbrella sampling.  A tutorial is linked from gromacs.org, 
otherwise refer to the literature for suggested methodology.

-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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