CCL: Polyrate on model of enzyme



Hi all,

I am trying to estimate the k_cat value and other attributes from a reaction. I have the geometry for the transition state and performed an IRC. I would like to use the program POLYRATE in order to estimate the TST/VTST. My problem is that from the examples in polyrate - you have to specify etc. the reactant 1/2, transition state, and product 1/2.

Can I just specify my whole model as one reactant,TS, and product?

Any help or advice appreciated. Thanks in advance

Best regards,