VMD-L Mailing List

From: Mayne, Christopher G (cmayne2_at_illinois.edu)
Date: Tue Sep 10 2013 - 16:23:10 CDT

ffTK uses a bidirectional scanning technique to generate the QM target data, which means two Gaussian calculations per dihedral that is selected. I'm pleased to say that you can now read about the specifics in our article in press:

http://onlinelibrary.wiley.com/doi/10.1002/jcc.23422/abstract

Regards,
Christopher Mayne

On Sep 10, 2013, at 2:12 PM, surya narayanan chandrasekaran wrote:

I have a doubt regarding dihedral opt procedure in FFTK. How many Gaussian files will be prepared for dihedral opt ? each file for each dihedral angle (or) each similar atom type only one file will be created?

Suryanarayanan C
M.S Chemist