[gmx-users] surface tension in free energy calculation

Ali Shomali ali.shomali111 at gmail.com
Fri Jul 20 00:12:06 CEST 2018

 Dear All,
I’m simulating a system of monolayer/water interface and I want to
calculate the change in the free energy (using Jarzynski method if
possible) of my system in the following process. First, my system box is
compressed to a certain size (by moving boundaries) and then it is expanded
again to the corresponding initial box size. How can I calculate the force?
Since I want to study the effect of surface tension on the free energy
variations and the surface tension is actually applied from the image of
monolayers from periodic boundaries.
Thank you for your kind helps

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