How To Combine Data From Multiple Md Simulations Under Different Temperature Into Single Free Energy Profile?

Question

[Min]

I am using structured-based models (SBM) in GROMACS to study a protein conformational transition. In the paper about SBM, the authors said they used the Weighted Histogram Analysis Method (WHAM) to combine data from multiple temperatures into single free-energy profiles.

Since I am only a newbie to the free energy calculation, I am just asking--is there any existing computational tools for this calculation?

Answer 1

[dimkal]

you should use a GROMACS tool for that called g_wham, for help use 'man g_wham'

[Min]

But I thought g_wham can just be applied to umbrella sampling with pull force, right? I don't think that I am doing umbrella sampling now...