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From: fvlieffe (Francois.Van.Liefferinge_at_ulb.ac.be)
Date: Wed Sep 09 2015 - 04:58:59 CDT
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?
-- 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