[gmx-users] Umbrella sampling - decomposing of free energy
gozdeeergin at gmail.com
Fri Jul 17 17:55:21 CEST 2015
Dear gromacs users,
I did umbrella sampling in order to estimate the PMF profile of my system.
My system has 512 water molecules covered by 25 decanol molecules on both
I pulled a water molecule bulk water to organic layer and than gas phase.
(Please see the system pic , http://imgur.com/sFFlVjF )
As a next step I wanted decompose this free energy in enthalpic and
Delta G = Delta H - T Delta S
Enthalpies ΔH were computed by averaging the potential energy over the
respective simulation trajectory in each window (see the pic
My question is as you see there is big variation in enthalpy.
What should I do to get more precise (less varied) potential energy?
Simulation time 4 ns, time step is 2 fs, force field os GAFF (produced by
As an example here one of the window potential energy
Thanks in advance
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