[gmx-users] PMF - Protein-Me​brane

[dariush]

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?

 

Thanks, Dariush



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