Workflow:
001 Use Knime and Rdkit to produce inputs for R.E.D -inputs can be given as sdf file or drawn directly from Marvin interface -run multi resp script which run multiple RESP using gaussian, rename atoms sencibly and merge reslut from run, remove extra bit of residus... As input takes the CA index (compulsory ) and a list of atoms to stop the numbering.
002 Production of the .lib file containing charges and atoms types Python script to produce gaussians inputs files offering a sampling over each dihedral Paramfit Module
004 small Simulations production for ramachadran plotting
!!! Advisable manual Step : change atomtypes and RESIDUS name in .lib and .frcmod if overlapping with AMBER atomtypes