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> the forcefield itself remains very high quality, and the breadth of functionality is still as good as it gets. It's kind of weird that forcefields haven't im
by Xcelerate 13y ago
> the forcefield itself remains very high quality, and the breadth of functionality is still as good as it gets.
It's kind of weird that forcefields haven't improved all that much. Implementation has improved drastically (LAMMPS, Gromacs, etc.) and QM level theory has too (FCIQMC, exploiting symmetries to eliminate the sign problem), but MD forcefields don't seem to have made a whole lot of progress from CHARMM, AMBER, and UFF. I suppose some of the reactive potentials (AIREBO and Tersoff) are a step up, but still...
- acadien 13y agoMaybe that's true for biological compounds, but for the rest of the periodic table new potentials are constantly being developed (and some may even be improvements). Semiconductors, transition metals, heavy elements, ferromagnetics, you name it... its being worked on. Actually even for biological molecules there are still advances being made. Water is an excellent example seeing how there is a new potential released once every 6 months or so. Its difficult to say whether these actually show a quantifiable improvement over old potentials, but its still an area of constant effort and progress.
- Xcelerate 13y ago> whether these actually show a quantifiable improvement over old potentials Yeah, that's what I was meaning with regard to force-fields in general. What are we, like TIP23P for water now? ;)