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