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Significant figures on charges #1984

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trisyoungs opened this issue Oct 14, 2024 · 1 comment
Closed

Significant figures on charges #1984

trisyoungs opened this issue Oct 14, 2024 · 1 comment
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Type: Bug General bug / issue

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@trisyoungs
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Describe the bug
It is possible to import, for example, a LigParGen forcefield containing charges and get a legitimately zero-charged configuration (within the specified tolerance). However, on saving that input file the charges get truncated and on re-loading the configuration is no longer zero within tolerance.

@trisyoungs trisyoungs added the Type: Bug General bug / issue label Oct 14, 2024
@trisyoungs
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Charges are saved with 6 d.p. precision, so are arguably "accurate enough". How to enforce the neutrality is tricky, and the failure to run is probably more informative and less dangerous, so closing as a non-issue.

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