[gmx-users] PMF

Justin A. Lemkul jalemkul at vt.edu
Sat Jan 23 15:18:47 CET 2010

leila karami wrote:
> Hi
> How Potential of Mean Force (PMF) is calculated by gromacs? what command?

Calculating the PMF is not a command, but rather a somewhat extensive simulation 
procedure that will depend upon the quantity you want to measure (binding energy 
of a ligand, PMF of rotating through a dihedral, etc).



Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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