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From: Mayne, Christopher G (cmayne2_at_illinois.edu)
Date: Fri Jul 19 2013 - 10:08:36 CDT

You are correct.

Regards,
Christopher Mayne

On Jul 19, 2013, at 9:15 AM, "Darre Castell, Leonardo" <leonardo.darre_castell_at_kcl.ac.uk<mailto:leonardo.darre_castell_at_kcl.ac.uk>> wrote:

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