yes I also remember Peter saying that, and also saying often that you
needed to fix the biggest problems first, eg no point to bond anharmonicity
if you don't have good charges, etc.
no I don't know of a paper, but he did write a couple ff reviews IIRC.
carlos
On Mon, Apr 5, 2021 at 11:12 AM Brent Krueger <kruegerb.hope.edu> wrote:
> Hey AMBER listers,
>
> With regard to force-field parameters, I can remember Peter Kollman often
> saying that maintaining balance among all of the parameters was far more
> important than the accuracy of any single parameter.
>
> Two questions about this for the crowd:
> a) Is that also what others recall, or am I remembering that wrong?
>
> b) Is anyone aware whether that was evaluated or at least written down in a
> paper somewhere that can be referenced? And I realize that there are
> 10,000 MD papers that mention the need to walk the line between accuracy
> vs. transferability in force fields in a general way. That's not what I
> mean here. I mean something a bit more specific with regard to a
> philosophy that undergirds all of the Cornell-type force fields.
>
> Thanks,
> Brent
>
> --
> _______________________________________________
> Brent P. Krueger (he/him/his)......phone: 616 395 7629
> Professor......................................fax: 616 395 7118
> Hope College...............................Schaap Hall 2120
> Department of Chemistry
> Holland, MI 49423
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Mon Apr 05 2021 - 09:00:02 PDT
