[gmx-users] PMF - Protein-Me​brane

[Justin Lemkul]

On 8/10/12 11:18 AM, dariush wrote:
> Hi All,
>
>
>
> I have a question regards to PMF:
>
> Consider we are sure one protein will bind to membrane after 100ns in MD run
> and make a complex. Instead of pulling protein to membrane to calculate PMF,
> can we start from last configuration of protein-membrane complex and pull
> out protein to separate them and calculate the PMF?
>
>
>
> What would be the difference?
>
>

DeltaG is a state function; the direction is irrelevant.  Keeping the sign 
consistent with the final and initial states is the only thing that really matters.

-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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