Population analysis (Boltzmann distribution) from MD simulation ?

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Sarath Chandra Dantu

Are you interested in calculating probability densities? Or the energetics?

Free energy would be G=-KbT(ln(px))

Lata Rani

Hi Sarath

Thanks for reverting.

can you please let me know how to calculate G=-KbT(ln(px)) with the phi/psi values?

Px is the probability, it is just the normalized histogram. If you have xmgrace installed you can just calculate the normal histogram, and then apply that equation

Thank you so much for your help.