Path C - Module 44: AMBER TLeap Integration

Assign GAFF parameters to your drug and ff14SB to the virus. In this module, you will learn to orchestrate AMBER TLeap from MolSysMT.

import molsysmt as msm
molsys = msm.convert('pdb:6LU7', to_form='molsysmt.MolSys')
# try: msm.thirds.tleap.prmtop_and_inpcrd(molsys, forcefield='ff14SB')