Molecular Mechanics

Dear Tanmay,

I am not very knowledgeable/expert of this area, and have just cursorily browsed through books etc. However, just out of curiosity, what application area/problem(s) are you considering for molecular modeling?

... From whatever it is that I've gathered, molecular mechanics area is supposed to include ab initio calculations. However, since computational power still falls too short for addressing many (even most) interesting problems, esp. those from engineering or applied sciences, people end up either addressing only the ground-state calculations for small molecules/clusters, or using some approximate schemes such as those in molecular dynamics, for larger systems (say, large-sized clusters). Thus, though molecular mechanics books often begin with ab initio QM (and hence the QM), this overall field still ends up being a rather heterogeneous collection of non-ab-initio techniques, some of which work better for a given problem but not so well for others... Therefore, it requires expert knowledge---which I don't have. (...This means, back to square one, as far as I am concerned!) So, it would be interesting for me to take a note of what pairing of a technique experts might advise you for what application problem(s). I write this comment from this point of view.

Best,

--Ajit

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[E&OE]