CCL: Polyrate on model of enzyme
- From: "Per Jr. Greisen" <pgreisen ..
- Subject: CCL: Polyrate on model of enzyme
- Date: Wed, 2 May 2007 19:00:59 +0200
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