Question: How To Combine Data From Multiple Md Simulations Under Different Temperature Into Single Free Energy Profile?
gravatar for Min
6.1 years ago by
Min10 wrote:

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?

ADD COMMENTlink written 6.1 years ago by Min10
gravatar for dimkal
6.1 years ago by
United States
dimkal730 wrote:

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

ADD COMMENTlink written 6.1 years ago by dimkal730

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...

ADD REPLYlink written 6.1 years ago by Min10
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