VMD-L Mailing List

From: Darre Castell, Leonardo (leonardo.darre_castell_at_kcl.ac.uk)
Date: Fri Jul 19 2013 - 08:10:47 CDT

Hi,
Just to check if I am doing things correctly. After finishing the parametrization protocol using ffTK, the charges should be re-parametrized (and subsequently the bonded interactions), but using instead of the QM level optimized structure, a structure optimized at MM level using the new parameters in NAMD. This procedure should be repeated until convergence. Is that right?

Thanks a lot,
Kind Regards
Leonardo