Re: force field for H2PO4- and HPO4(-2) ions

From: Mark Abraham (
Date: Sat Feb 24 2007 - 17:44:13 CST

Richard Wood wrote:
> Define "reliability", that is such an objective term. What is reliable
> to one, is unreliable to another.

I'm confused. If "reliability" is objective, then different people will
agree on the applicability of that description to a given thing. Do you
mean "subjective"?

In any case, I would have thought that the state of something being
"reliable" for a given purpose can be defended by observing its
performance, and thus would indeed be agreed about by most people, and
thus be an objective judgement.

> Let's say I developed a force field, and let's say it reproduced any
> physical observable you could think of for a wide range of molecules. I
> would say it was reliable, yet you and the rest of the scientific
> community might disagree.

Not if they're being rational. The chief purpose of an MD force field is
to reproduce physical observables. If it does that for pertinent
observables then there's no grounds for disagreeing with its
"reliability" for those observables over the parametrization set. One
might disagree with others of its attributes, like generality and
extensibility, however.


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