[gmx-users] Calculate ion disasociation constant

[גדעון לפידות]

Hi all,
Does anyone know of way I can use Gromacs to calculate the disasociation
constant of a calcium ion held by two loops in a protein in water
simulation? my starting point was a pdb file of the protein with the bound
ions in place. Eventually I would like to evaluate the time constant
(meaning, on average, how long it would take the ions to leave the protien)
Thanks,
Gideon
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