Hi @Dassen_Sathan. Could you please provide more details on how you computed these energies? What is the classical method you used? I also suggest computing the energy at the Hartree-Fock level to see how different it is from the VQE and classical results.
Hi, @soran_jahangiri, i’ve used siremol ligandswap technique for computing binding energies (https://siremol.org/pages/apps/ligandswap.html),
General force field of amber tools and autodock vina for docking.
Thanks @Dassen_Sathan. I am not sure if there is a guarantee that the classical force field energies should match the quantum VQE ones. You might compute the Hartree-Fock energy to have another reference point. If you have any questions about the VQE computations, please feel free to let us know.
Hi, @soran_jahangiri, i could not do the hartree fock energy for the 3htb-2p propylphenol docking, i referred to your tutorial. I wanted to know what is the procedure to convert classical algorithm to quantum algorithm, because i have FEP classical algorithm python code, I would like to convert it to quantum algorithm,
Hey @Dassen_Sathan! It sounds like your application is unique and requires some work! If it helps, you can learn about integrating classical algorithms with quantum ones here:
- Turning quantum nodes into Keras Layers — PennyLane documentation
- Turning quantum nodes into Torch Layers — PennyLane documentation
Hope this helps!
Thanks @isaac, will refer to the reference materials you shared and try to figure a way to get the binding energy. Have a good day.
Thanks @Dassen_Sathan! You as well . Let us know if you have any more issues!