[gmx-users] Free energy calculation about ions (hope Justin A. Lemkul can give some suggestions )

[DeChang Li]

Dear all,


     I want to calculate the ion solvation free energy (e.g. an ion
Na+ solvated in a water box) using Bennett Acceptance Ratio (BAR)
method, following the tutorial by Justin A. Lemkul. However, if I turn
off the Coulombic interaction, the total charge of my system would not
neutral at all. Does this affact my calculation?


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Dechang Li , Ph.D
Biomechanics and Biomaterials Laboratory
Department of Applied Mechanics
School of Aerospace Engineering
Beijing Institute of Technology
Beijing 100081, P. R. China

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