Merging of developent branch into version 1.01#128
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talagayev merged 24 commits intoversion_1.01from Apr 10, 2025
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Added Smirnoff Forcefield for small molecules
Adjusted openff-toolkit version
Added the option to select small molecule force field
Added OpenFF/SMIRNOFF Force field for small molecules
Adjusted correct input
Updated OpenFF to 2.2 Version
Fixing of Errors with Figures
OpenFF Forcecfield implementation
Added PyMOL support for visualization.
added correct fix
Update Development branch
Add None in cases of no ligand
Added Gaff to tests
Added description
Added smallMoleculeForceField description
added changes
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Changes made:
smirnoffforce field