[Lonely_Pair]

Good Afternoon Everyone,

My question is with regard to the MMFF94 method. I happen to be a junior in a Chemistry B.S. program and am just now being introduced to computational methods. Can anyone explain in detail what exactly the MMF94 method does? Is output from this method going to be representative for both non-bonding and bonding interactions - I'm specifically worried about electrostatics. I am trying to get a basic idea of a skeleton from which I can make various substitutions and analogs to bind a neurotoxin. This is for a Physical Organic project. Any insight that someone experienced with Computational Chemistry can give would be much appreciated.

[curiouscat]

It's a Force Field. Will do fine for approximate and broad work; but once you hone in on your targets you probably need something better.

Note it won't handle any chemical reactions very well. You need Quantum methods for that.