Support PDBs with more than 100,000 atoms and support ACEMD 4#6

Open

dkarlov wants to merge 2 commits intomolecularmodelingsection:mainfrom

Commits on Jul 19, 2025

added support for PDB files with more than 100,000 atoms; recent versions of ACEMD between 4.0.0 - 4.0.14 are now working.
dkarlov
committed
Script now recognizes versions of ACEMD 3 and 4
dkarlov
committed