Dear All,
I want to calculate the PMF (Potential men force) in my system. I am doing Non-equilibrium MD simulation of water/ion transport through CNTs. I am wondering about PMF calculation using Pair distribution function (PDF) or Radial distribution function (RDF) by means of these eqs.
w(L) = - k_BT * log(g(L)) (using PDF along the length)
w(r) = - k_BT * log(g(r)) (using RDF alond the radius )
Can I make use of those methods to do PMF calculation in Non-equilibrium simulations?
Thanks in advance
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