[gmx-users] standard state correction of delta G from a PMF

[Elio Cino]

It not a matter of not putting in the effort. I don't have a problem with that. I mentioned that I have read papers that perform the correction and I am still unsure of how to proceed. As far as I understand it involves integration of the unbound region over a distance of 1660A3. However I am not sure if this is correct or why it makes sense to do this. If you know how to perform the correction I would appreciate your insight. Also, how do you typically define the bound and unbound region of the pmf for integration? It seems like you can easily vary value you are looking for by integrating different areas. I have been using the region up until the plateau as bound and the plateau region as unbound. Thanks.

Elio Cino


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