Testing issue with many atom for which big frag multipole is necessary#57

Open

TimotheMelin wants to merge 10 commits intoTinkerTools:masterfrom

TimotheMelin:big_multipole

Commits on Sep 19, 2024

Commits on Sep 20, 2024

Start to chop off fragment
TimotheMelin
committed

Commits on Sep 23, 2024

Finish up first draft of script to fragment triple bond molecule
TimotheMelin
committed

Commits on Sep 26, 2024

Cut triple bond at the neareast nieghbor
TimotheMelin
committed

Commits on Oct 1, 2024

Add function to check pattern and set new_dma = true (using dma4) if triple bond is found
TimotheMelin
committed
Add right path for sdf file
TimotheMelin
committed

Commits on Oct 2, 2024