Yannick develop #18
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Yannick develop #18
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Openff2Q.py is updated. Partial charges are calculated using smirnoff forcefield from ligand sdf file. No mol2 file containing charges is needed to be supplied.
function to superimpose ligands onto methane. The first item in the list_smiles must be 'C'. First item in names must be 'methane'. Te higher the number of iterations, the lower the RMSD between methane and the ligand to superimpose.
work in progress
updated to openff-2.1.0.offxml
merging latest master branch
QabsFEP results for amino acid side chain residue mimics
QabsFEP alchemical cycle
QabsFEP perturbation details for each leg
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