From: Darre Castell, Leonardo (leonardo.darre_castell_at_kcl.ac.uk)
Date: Fri Jul 19 2013 - 10:13:47 CDT

Thanks
________________________________
From: Mayne, Christopher G [cmayne2_at_illinois.edu]
Sent: 19 July 2013 16:08
To: Darre Castell, Leonardo
Cc: vmd-l_at_ks.uiuc.edu
Subject: Re: vmd-l: charge re-optimization

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