[gmx-users] alternative means of calculating PMF

Stefan Hoorman stefhoor at gmail.com
Wed Oct 21 19:08:34 CEST 2009

I have finished calculating the PMF of dimerization for my system using
umbrella sampling and WHAM. But came up with some free energy values that
are not compatible to the ones found in other works. I have alread had
several instrutions and tips from Justin in past email here in gms users'
list, and since now I believe there are no more variables to change in my
calculations, I believe another method (implemented in gromacs) would help
me compare results and justify my findings.
I read something in the users'list about instead of using umbrella sampling
I would use constraints in order to separate my system's components. But I
was not able to find anything more specific about this type of calculation
on the manual.
Some help on the matter would be of great help
Thank you
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