[gmx-users] PMF profile from Umbrella - Plateau
s.neumann08 at gmail.com
Wed May 16 16:25:54 CEST 2012
I pulled my ligad away of 6nm from the protein and obtained beautiful and
smooth curve of PMF using 28 windows. Starting from zero kcal/mol
corresponding to app 0.3 nm then minima and curve increase till my plateau
which starts from app 1 nm - then I have nearly straight line till 6.3 nm.
My question: Can I decrease pulling distance to save time for the future
simualtions with this system in terms of number of water molecules? Shall I
just pull it away of 2-3 nm and I will obtain the same deltaG?
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