AMBER Archive (2009)

Subject: [AMBER] guessing the charge of a small molecule

From: Alan (alanwilter_at_gmail.com)
Date: Tue Jun 23 2009 - 03:06:51 CDT


Hi there,

I use sometimes antechamber with gasteiger just to try to guess what
would be the net charge (usual, expected) of a small molecule, but
this fails or give the wrong value sometimes.

What I would like to know is if there's a method that would be more
reliable or at least an alternative to cross check against
antechamber/gasteiger.

Many thanks in advance.

Alan

-- 
Alan Wilter S. da Silva, D.Sc. - CCPN Research Associate
Department of Biochemistry, University of Cambridge.
80 Tennis Court Road, Cambridge CB2 1GA, UK.
>>http://www.bio.cam.ac.uk/~awd28<<

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