Yeah... what I've found from my work is that higher-order modeling tends to leave out important effects. Which is okay when you're specifically trying to under

Yeah... what I've found from my work is that higher-order modeling tends to leave out important effects. Which is okay when you're specifically trying to understand one particular property of a system (diffusivity, charge distribution, etc.), but when you want ALL properties to be accurate? That's difficult. Edit: I'll elaborate a little bit more. We currently simulate large proteins using force fields like CHARMM or AMBER. The problem we're trying to solve is what structure these proteins will fold into, and these force-fields work pretty well for that. But consider this: these potentials are basically a handful of equations that describe stretching, bending, torsional, van der Waals, and electrostatic interactions. The parameters for these equations come from measurements of simple compounds that have similar structure, and these are used to extrapolate what will happen in a different substance. Good enough for folding, but if you want accurate energy levels? No way.