great video! took a computational chemistry course a year ago and we weren’t able to get to a lot of the stuff with Hessians or transition states, so this was extra interesting!!
This is akin to the high dimensional optimization done every 5 minutes to determine real time dispatch of generators on the grid. N ~ 6000-15000. I’m new to this- it’s very cool. Are the governing eqns close to linear?
Thank you Dr. Sherrill, this helps a lot in firming my understanding towards basics of geometry optimization. I was wondering what table you were talking about to get an approximate hessian?? Could you please provide some references where I can find these tables? Also, how quasi Newton-Rapshon method differs from Newton-Rapshon method?
Great video! I am working on optimization an enzyme using ONIOM(QM:MM) by utilizing gaussian software. I have tried many options to optimize it, however, the protein did not converge! Please, could you provide helpful keywords to get optimization done. Thank you much!
I haven't done any QM:MM computations myself, so I'm not familiar with the keywords, unfortunately. Proteins are tricky because if you chop out too much of the protein to form a small chemical model for QM, the model might fly apart if you optimize it! QM:MM sounds like a good idea. You might be able to apply some constraints to some of the atoms in the MM region. If you have a crystal structure, you might not really need to optimize it, unless you've tweaked the structure or something.
Hm, specific software gets tricky, because there are so many programs out there! But I did give the example of the Psi4 software, at least, which is free and open-source: www.psicode.org
great video! took a computational chemistry course a year ago and we weren’t able to get to a lot of the stuff with Hessians or transition states, so this was extra interesting!!
Fantastic lecture Sir....
This is akin to the high dimensional optimization done every 5 minutes to determine real time dispatch of generators on the grid. N ~ 6000-15000. I’m new to this- it’s very cool. Are the governing eqns close to linear?
Thank you Dr. Sherrill, this helps a lot in firming my understanding towards basics of geometry optimization. I was wondering what table you were talking about to get an approximate hessian?? Could you please provide some references where I can find these tables? Also, how quasi Newton-Rapshon method differs from Newton-Rapshon method?
This is Great 👍 Sir can you recommend some primer text books to learn computational chemistry
great video, thanks a lot Dr
Can we get more videos, they are so helpful.
Nicely explained.
Oh... The Enterprises in the background :)
Great video!
I am working on optimization an enzyme using ONIOM(QM:MM) by utilizing gaussian software. I have tried many options to optimize it, however, the protein did not converge!
Please, could you provide helpful keywords to get optimization done.
Thank you much!
I haven't done any QM:MM computations myself, so I'm not familiar with the keywords, unfortunately. Proteins are tricky because if you chop out too much of the protein to form a small chemical model for QM, the model might fly apart if you optimize it! QM:MM sounds like a good idea. You might be able to apply some constraints to some of the atoms in the MM region. If you have a crystal structure, you might not really need to optimize it, unless you've tweaked the structure or something.
Good Job, Professor. Could you please make a video how to optimise geometry by using computational software, please?
Hm, specific software gets tricky, because there are so many programs out there! But I did give the example of the Psi4 software, at least, which is free and open-source: www.psicode.org
SVD baby!
Could you please sir make avideo about understanding dihedral angle
Maybe? If I get time after I tackle some bigger topics, I'll think about it
Star trek ftw