Trust this message finds you in good health.
I have recently encountered a situation where I find it necessary to conduct a WHAM calculation while analyzing the outcomes of generalized replica exchange methods (GREM), as provided within the LAMMPS package. While I am capable of developing my own code and checking the reference data for validation purposes, I am inquiring whether LAMMPS offers a built-in WHAM tool. I would greatly appreciate any insights or feedback that the community could kindly provide on this matter.
Thank you for your time and assistance in advance.
If LAMMPS had a built in tool, it would be documented and you can find it by searching the manual (the online version is connected with Google search).
But you should be able to use generic external tools. Please search the forum archives for old discussions on this topic.
You can try either the Crossfield Lab’s WHAM package or pymbar (the Python multistate Bennett acceptance ratio package).
Please note that importance sampling methods should be easy to use if you know what you’re doing (you’re just reweighting your observable distribution from an artificial ensemble into your ensemble of choice), so you should absolutely try to write your own for comparison (even if it’s in Excel and doesn’t do advanced things like calculate uncertainties).