AMBER Archive (2002)

Subject: antechamber charges don't sum up to zero

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Dear colleagues,

I'm trying to prepare some neutral ligands with antechamber, using

"antechamber -c bcc -fi mol2 -fo prepi -i lig.mol2 -o lig.prep"

In some cases, the calculated atomic charges don't add up to exactly
zero but +/- 0.00[12]. Unfortunately this slight difference makes then
leap wronlgy estimate the number of ions necessary for neutralization.
Giving antechamber the option "-nc 0" didn't help.

Any ideas? (Other than hand-editing the resulting prep files ...)

Michael

-- 
Dr. Michael Jakusch
ETH - Swiss Federal Institute of Technology
Department of Applied Biosciences
Winterthurerstrasse 190
CH-8057 Zürich
Switzerland
Phone: +41.1.635 60 71
Fax:   +41.1.635 68 84
email: michael.jakusch_at_pharma.anbi.ethz.ch

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