Thanks so much for sharing this, David! Seeing the torsional example with H2O2 made me wonder if/how FF methods take stereoelectronic effects into account, if at all. Are they built into the torsional function or tacked on as an extra energy term? Or just ignored completely?
There's no *explicit* accounting of stereoelectronic effects in molecular mechanics. However, a lot of times, terms like the torsional terms are parameterized against QM data... so, they might get folded in implicitly, if they are present in the computations done to get the parameters
Hello sir, thank you for this explanatory lectures on Computational Chemistry which I needed a lot. May I ask which sources did you used as a text book for example while preparing these lectures?
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The best computational chemistry videos I've found! Great, clear explanation. Thank you!
The best explanations of the material, without a doubt
Very nice, I'm a 22 year old chemistry student, and this videos are great for revising since I have oral exam on monday :)
Great class, professor.
Great class!
Great work! Thank you for sharing.
Thumbs up for Onyx
Thanks so much for sharing this, David! Seeing the torsional example with H2O2 made me wonder if/how FF methods take stereoelectronic effects into account, if at all. Are they built into the torsional function or tacked on as an extra energy term? Or just ignored completely?
There's no *explicit* accounting of stereoelectronic effects in molecular mechanics. However, a lot of times, terms like the torsional terms are parameterized against QM data... so, they might get folded in implicitly, if they are present in the computations done to get the parameters
Thanks for these videos. Sir, what was textbook used in these classes?
Hello sir, thank you for this explanatory lectures on Computational Chemistry which I needed a lot. May I ask which sources did you used as a text book for example while preparing these lectures?
A lot of the material is in Szabo and Ostlund's Modern Quantum Chemistry, and in Frank Jensen's Introduction to Computational Chemistry
Thanks a lot for such great series of computational biology. Is any way to get the handouts, ppt of PDF ?!
When I get a chance I'll update my notes page with the latest PDF's...
vergil.chemistry.gatech.edu/notes/index.html
Isn't bond energy = 0.5×k(θ-θeq)^2
Why have U used E= k((θ-θeq)^2
Just depends on whether 1/2 has been absorbed into the constant k or not
@@DavidSherrill1 thank