From: fvlieffe (
Date: Thu Feb 04 2016 - 03:37:02 CST

Hi all,

I fully parametrize with success 2 molecules with fftk. I did that in
order to get parameters for a bigger molecule
including the 2 previous one following the "divide-and-conquer"
This strategy is explain quite well by the CGENFF method developpers
(the Mackerell team).

Is it also applicable for fftk?

The charges can be developped by analogy with the CGENFF method so I
guess for the full molecule
I should start with the "calc bonded" step?

thank you for your answer


Van Liefferinge François
Phd Student in Chemistry
S.F.M.B., Université Libre de Bruxelles
Campus Plaine CP 206/2
Bâtiment BC, local 1C4.107
Blvd. du Triomphe
B-1050 Bruxelles