On Thu, 2014-08-14 at 07:59 +0000, Valentina Romano wrote:
> Can someone suggest a way to check if a molecule (like ATP) is well parametrized?
Find some quantity or property to compute using your force field that
you can compare against a "reliably known" value. I would define
"reliably known" as something you can measure experimentally with a high
degree of accuracy and precision or something you can compute using a
high-level ab initio QM method.
Did you look at the citation provided with the parameters? Are you
satisfied with what they did? Can you think of ways to improve upon
what they've done?
If there was a simple parameter validation check or way to improve
parameters, force fields would be much better than they are now and
would improve much faster than they currently do.
HTH,
Jason
--
Jason M. Swails
BioMaPS,
Rutgers University
Postdoctoral Researcher
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Received on Thu Aug 14 2014 - 05:30:02 PDT
