Simulation of activation free energies in molecular systems
E Neria, S Fischer, M Karplus - The Journal of chemical physics, 1996 - pubs.aip.org
A method is presented for determining activation free energies in complex molecular
systems. The method relies on knowledge of the minimum energy path and bases the
activation free energy calculation on moving along this path from a minimum to a saddle
point. Use is made of a local reaction coordinate which describes the advance of the
reaction in each segment of the minimum energy path. The activation free energy is
formulated as a sum of two terms. The first is due to the change in the local reaction …
systems. The method relies on knowledge of the minimum energy path and bases the
activation free energy calculation on moving along this path from a minimum to a saddle
point. Use is made of a local reaction coordinate which describes the advance of the
reaction in each segment of the minimum energy path. The activation free energy is
formulated as a sum of two terms. The first is due to the change in the local reaction …