|From:||Agilio Padua <agilio.padua@...24...>|
|Date:||Thu, 23 Nov 2017 11:18:38 +0100|
|I think your questions are more about free energy methods than about LAMMPS. I can think of two different issues: |
Your system not being charge neutral. See P. H. Hünenberger and J. A. McCammon, J. Chem. Phys., 1999, 110, 1856. I had more references but can’t find them now.
Something with the setup. You can try to calculate just the energy difference between the initial and final states by changing the parameters in the input file and see if the results make sense.