Calculate chemical potential using FEP method

In your input stack you equilibrate your LJ system with full interactions, but then apply lambda from 0 to 1. So at the start of your free energy route there are no interactions.
Think about what are you trying to calculate: the free energy of a pure compound? Of a component in a mixture? Of a solute in a solvent?

Good source on free energy calculations are:
https://www.ks.uiuc.edu/Training/Workshop/Urbana_2010A/lectures/TCBG-2010.pdf
https://pubs.acs.org/doi/10.1021/jp102971x

Agilio

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