AMBER Archive (2001)

Subject: PMF calculations

From: Eoin Galligan (paxeg_at_nottingham.ac.uk)
Date: Tue Jun 19 2001 - 05:58:26 CDT

Dear all,

I have conducted simulations where I pull a ligand out of its binding site. I need to obtain the free energy of the system as a function of the pull ie similar to PMF.Is it possible to use the functionality of PMF on the trajectories of my simulation? Many Thanks

With Regards, E.Galligan

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