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openforcefield / openff-toolkit

The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation available at http://open-forcefield-toolkit.readthedocs.io
http://openforcefield.org
MIT License
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Use of significant digits #539

Open proteneer opened 4 years ago

proteneer commented 4 years ago

Describe the bug In 1.1 we have

    <Bond smirks="[#6X4:1]-[#6X4:2]" length="1.520564290937e+00 * angstrom" k="5.338286841218e+02 * angstrom**-2 * mole**-1 * kilocalorie" id="b1" />

Is there a reason why we carry so many (insignificant) significant digits? Can we truncate them?

davidlmobley commented 4 years ago

@proteneer those come out of automated fitting; they could perhaps be truncated though I'm not sure that's something @leeping and @hyejang have experimented with. What problem is it causing for you?

proteneer commented 4 years ago

It's not a big issue, I asked mainly for curiosity and readability (scientific notation isn't the easiest thing to read). So I wasn't sure how many digits were actually important.