Is it fine to run geometry optimization on a trajectory file (.xtd) in material studio?

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Gianluca Argentini

Dear Othman, what do you mean with "trajectory file"? Could you share an example? Thanks.

Gianluca

Othman Al Musaimi

Dear Dr. Gianluca,

the file has been generated using the reaction preview option, I specified the reactant and the product in separate 3D atomistic documents (.xsd), then I got a trajectory file (which can be animated to monitor the reaction from reactant to product).

Actually, as I explained above I already have the product (as 3D atomistic document) and I can run the geometry optimization on it, however, I'm wondering if I use the generated trajectory file would give more realistic results, as my final objective is not limited to geometry optimization, but rather I want to calculate the thermodynamic properties.

I attached an example

Thank you