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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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Feature request #9

Closed jrperilla closed 4 years ago

jrperilla commented 4 years ago

After instantiating the calculation with the GUI, it might be beneficial to print the equivalent command-line arguments to stdout, which will give users a better idea how to integrate the tool into their own scripts/analysis procedures.

tonigi commented 4 years ago

Good idea. Implemented in 3cc46060f5c8b5eacd0ebbbec7f6805cdc5c34a4