If there are other ligands in the system that do not require FEP calculations, should their coordinates be included in the protein's pdb file or other file? What command should be executed after modification, and where should its itp file be placed to be used correctly?
aw10279
commented
1 year ago
If there are other ligands in the system that do not require FEP calculations, should their coordinates be included in the protein's pdb file or other file? What command should be executed after modification, and where should its itp file be placed to be used correctly?