Thanks a lot for the invaluable information . . .
On Tue, Oct 21, 2014 at 8:17 PM, David A Case <case.biomaps.rutgers.edu>
wrote:
> On Tue, Oct 21, 2014, Jason Swails wrote:
> >
> > The other two families have, as far as I know, only 1 member each. The
> > ff03 family still uses RESP to derive charges, but uses B3LYP/cc-pVTZ
> > rather than HF/6-31G* to derive charges. This DFT method accounts for
> > exchange and correlation, and so yields less-polarized charges than the
> > original Merz-Kollman approach.
>
> Just a couple small additions here: ff03 also uses PCM in its charge model
> (albeit with a fairly low extenal dielectric). Also, there is an "r1"
> (revision 1) modification to the original force field, and it is strongly
> recommended that you use that (i.e. use leaprc.ff03.r1) for calculations
> involving ff03. (Cf. Section 3.4 of the Amber14 Reference Manual).
>
> ....dac
>
>
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Received on Tue Oct 21 2014 - 09:00:02 PDT
