[gmx-users] reaction rate
olga.ivchenko at gmail.com
Mon Jul 11 16:18:54 CEST 2011
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:
A - is a constant which characterize collusion frequency, usually it
determines experimentally and I do not know where to get this value.
*R* is gas constant.
So without knowing A, I can not calculate reaction rate. Can someone advice
me on this?
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