I have optimized ground sate geometry of both host and guest molecule by employing B3LYP basis set. I want to calculate 1:1 host guest inclusion complex of both host and guest molecule, I am really confused how to calculate it please someone help me.
Draw the guess geometry of your combined system (when both the molecule will interact to each other) and then optimize it. You can draw it in different program also and import the coordinate to Tmolex.
Is there any other way? or any possiblities that TmoleX will suggst possible binding sities in both molecules?
If I remember correctly TmoleX is the GUI of turbomole and turbomole do not provide binding sites. If your molecule is not so big you can make it using chemical insight otherwise you may search some docking or conformation search program.
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