Hi Charles, I would like to modify the dna_refi/refine_full.py script to use the LJ-electrostatic VDW potentials as in refine_full_lj_elec.inp. Can you provide an example of how to implement this in the python script?
Thank You, Eugene Eugene DeRose, Ph.D. NIEHS NMR Laboratory Manager Contractor to NIEHS/DIR National Institute of Environmental Health Sciences Research Triangle Park, NC 27709 919.541.1981 voice derose at niehs.nih.gov
