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
Received on Mon Jun 24 2002 - 12:38:15 PDT
