Open yummy-hat opened 1 week ago
I put in what I thought were the important options to include when running HOLE and used the MDAnalysis for reference. I am pretty sure whatever I excluded would have no tangible effect on the results (at least it did not in our scenario). I can look again to see if anything was missed and potentially consider another tab. For the second point, I defaulted to Hole as you can tell, and I think that cpoint option is merely for visualization, but I assume I can just place the cpoint for each frame in its pdb.
Sorry for all the suggestions lately, but here are two more things that could be really helpful: