From: fvlieffe (
Date: Wed Sep 09 2015 - 04:58:59 CDT

hi everyone,

I'm working on 2 different molecules, a positively charge molecule with
an aromatic five membered ring (containing a positively charged
and a substitued pyrimidine;
After running successfully several times the charge optimization step of
the fftk (following the tutorial), I get some partial charges
(quite similar between the several try I did) but these charges are for
some of them really high (near 1).

Is there any tool to validate these charges?
And is there an user guide for the COLP tool?

thank you

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