Dears,
I have a question regarding the EVB calculation in AMBER.
There are examples how one can prepare values for running EVB, but they mostly use Q software for it.
Can you send some advice of how one can perform and prepare files for EVB in AMBER?
I have a small unit of MOF structure (Metall-Organic Framework), from it I took only one unit and that is TCPP-Co and I want to evaluate binding of TCPP-Co with CO2.
As far as I know, I can perform QM calculations for reactants TCPP-Co and CO2, product and for the transition state.
For transition state suggestion was to perform scan bonding between cobalt and carbon from CO2 and from the plot, take the highest value of the energy and the coordinates, and use that as good guess for TS calculation.
Later also, I can perform frequency calculations to confirm either reactant/product or transition state.
Are there any tutorials, in terms of practical use, how one can do this process?
Any information would be useful for me.
Have a nice day.
Dusanka Golo, PhD Student
Department of Theoretical Chemistry and Biology,
CBH, School of Chemistry Biology and Health
KTH Royal Institute of Technology,
Malvinas väg 10,
Stockholm, Sweden
E-mail: dusanka.kth.se<mailto:dusanka.kth.se>
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Received on Mon Apr 26 2021 - 06:30:07 PDT
