Hello, I am trying to find the PMF for the diffusion of small molecule through a nanotube. I have generated the umbrella sampling windows from pull_geometry=direction simulation and umbrella sampling with pull_geometry=position. I guess the PMF for this system can be obtained by combining the g_wham output of above and below of reference nanotube. I got negative PMF curve for the above reference part and positive curve for the below reference part. I should get a complete PMF curve when I combine the above and below part. I dont understand why these two parts have different signs.
Regards, Vijay.
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