Dear Gromacs users, I want to ask a question about reaction rate. As in umbrella sampling one can obtain Free energy profile of a reaction. Hence Ea- activation energy is known. To calculate the reaction rate one need to use Arrheniuss equation: K=Aexp(-Ea/RT). A - is a constant which characterize collusion frequency, usually it determines experimentally and I do not know where to get this value. T-tempreture *R* is gas constant.
So without knowing A, I can not calculate reaction rate. Can someone advice me on this? best, Olga
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