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

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?

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updated by dimkal dimkal • written by Min • Min

1 answer

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

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written by dimkal dimkal

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...

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written by Min • Min

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