[gmx-users] Umbrella sampling tutorial

[gozde ergin]

Dear all,

I would like to ask a question about Justin’s tutorial.
By using the POSRES_B, a restraint is applied on chain B in order to immobile it. Is the effect of this restraint removed during the WHAM? 

I want to do a similar thing by applying restraint force on the organic molecule on the bulk water in order to inhibit their movement inside the bulk. Should I consider the removing of the restraint in PMF?

Thanks in advance.