Computational Chemistry 3.10 - Monte Carlo

Short lecture on Monte Carlo simulations.
Monte Carlo is a method to approximate a desired mathematical computation using a stochastic (random) algorithm. As the number of points in the simulation are increased, the result will begin to approach the exact (analytical) result. A desired level of accuracy necessitates a given duration of the simulation.
Notes Slide: i.imgur.com/Cab...
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[@pungavaD]

Why the area of sqaure is 4r^2 ? It should be 4 units only. I didn't get it.

[@TMPChem]

Hi Ashutosh. You're correct for the diagram as written. I suppose I should have "2r" indicated as the x and y dimensions of the square instead of "2" as written. In the case of 2 you're correct that the area of the square is 2 * 2 = 4. If I had labeled it as I intended it would be 2r * 2r = 4r^2 as written later. It is often the simplest choice to chose r = 1, but if for some reason we wished to have any other finite non-zero value of r that would work as well.

[@siddheshshewade7063]

Do we use molecular mechanics force field for getting energy or molecular mechanics force field are only used with molecular dynamics simulations?

[@xaizaaniban2983]

Hi Trent. Thanks for this informative video. I wonder what are the common programs usually employed for Monte Carlo simulations aimed to solve/explore chemical problems? The journals I see don't often discuss the software they use to do such simulations.

[@TMPChem]

Hi Xaiza. I'm not sure about that. I've certainly seen many instances of one-off in-house programs to do such, but I'm not enough of an MD / MC expert to know what common macromolecular simulation programs have implemented various Monte Carlo features. I suspect many common MD programs have some MC features, but I'm not sure. It's generally bad form to publish an article referencing in-house software without including a binary, source code, repository, etc. in footnotes or supplemental information, though it certainly does happen (and I may or may not have done so once or twice).

[@xaizaaniban2983]

Oh okay. Thank you so much, Trent. :)