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joshua-mae / HoleHelper

VMD plugin with GUI and CLI utilizing HOLE2 without the MDAnalysis learning curve
https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10980050/
GNU General Public License v3.0
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Feature request: color pore profile by radius #7

Open yummy-hat opened 1 week ago

yummy-hat commented 1 week ago

It could be useful to color by the width of the pore profile that Hole generates. Here is an example of coloring by the number of waters that would fit at a given point along the path (see create_vmd_surface): red if no waters could fit, green if one fits, and blue if two or more could fit.

yummy-hat commented 1 week ago

Actually, I think this can be done fairly trivially with atomselections. Something like "radius < 2.8 and radius >= 1.4' to select the one-water size.

joshua-mae commented 6 days ago

Could I get a screenshot of what this is supposed to look like in VMD with something loaded in?