GROMACS version: 2018.7
GROMACS modification: No
Dear all,
I am interested in calculating the heat of ad/desorption for a water-cellulose system.
I am wondering if this can be done through free energy calculations. I don’t know if I am right, but can I perform umbrella sampling of a solvated cellulose, decoupling the nb interactions to compute the desorption energy as the difference between states 0 and 1?
Thank you in advanced for your responses.
My best,
Ali