Doman error when "subtract drift" is enabled and only one atom is selected.

giorginolab / vmd_diffusion_coefficient

Computing Diffusion Coefficients in Macromolecular Simulations: The Diffusion Coefficient Tool for VMD

https://doi.org/10.21105/joss.01698

BSD 3-Clause "New" or "Revised" License

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Doman error when "subtract drift" is enabled and only one atom is selected. #12

Open tonigi opened 3 years ago

tonigi commented 3 years ago

When only one atom is selected, its position coincides with its own COM, which causes a division-by-zero. Disable the subtract drift option. There should be a clearer error message.