Coordination numbers as reaction coordinates in constrained molecular dynamics
نویسنده
چکیده
Reaction coordinates for chemical reactions in solution are often of a collective nature involving solvent degrees of freedom. A recent generalization of the blue-moon ensemble technique has enabled us to determine the free energy required to change these variables, using them as constraints in a molecular dynamics simulation. We discuss a Ðrst application to the free energy of coordination Ñuctuations of an argon atom in liquid argon.
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