[gmx-users] PMF - Protein-Mebrane
jalemkul at vt.edu
Fri Aug 10 17:23:14 CEST 2012
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 A. Lemkul, Ph.D.
Department of Biochemistry
jalemkul[at]vt.edu | (540) 231-9080
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