[gmx-users] gmx wham

Alex nedomacho at gmail.com
Thu Mar 22 00:56:35 CET 2018

Hi all,

I have a solvated membrane with a pore and I'm basically following Justin's
tutorial on calculating free energy for an ion. There is a total of 30
configurations of the ion relative to the membrane, 15 above membrane, 15
below. The spacing between configurations is reasonable for a single ion,
at least from what I can see (0.1 nm).

With wham applied to each half, I get different curves, although they are
perfectly equivalent in terms of configurations and the pore is absolutely
symmetric height-wise (it's really a graphene membrane with a hole).
Not different in the sense they're shifted, but after both curves are
properly shifted to make "bulk" region correspond to zero deltaG.

Any ideas?



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