VMD-L Mailing List

From: fvlieffe (Francois.Van.Liefferinge_at_ulb.ac.be)
Date: Fri Oct 16 2015 - 08:01:49 CDT

Hi all,

first I would like to thank you for your help, I just finish to
parametrize my first molecule.

but I have still 2 questions:

- there is a new option in the "built par" menu, wich is called "Prepare
Parameterization from CGENFF Program Output" and before starting
using FFTK, I tried the all CGENFF procedure. So I have the output of
CGENFF and I create a par file from it. So the question is: how can I
use it
in the FFTK process? can I add it when parameters files (both in
progress or pre-defined) are asked?

- I know that FFTK does not include a tool for Improper, but can I
assignate Improper by analogy (example: between existing piridine and
custom
aminopyrimidine)?

thank you

regards 

-- 
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
BELGIQUE