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
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Received on Mon Apr 05 2021 - 08:30:03 PDT
