Ligand parameterization. The parameters of the molecule for the GAFF2 45 v2.20 force field are automatically generated using the antechamber program from the AmberTools 23 suite, where partial charges are obtained with the AM1-BCC charge model. Energy minimization. Energy minimization of the molecule in vacuum is performed with the NAMD molecular simulation engine using the conjugate gradient method up to 5000 cycles.