Hello.<br>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.<br>
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.<br>
Some help on the matter would be of great help<br>Thank you<br>