> Ok, thank you, but i don't understand if I have to minimize (optimize)
> ligand structure and in what params before antechamber usage, or not?
Note that If you use RED/RESP you can specify derived charges in
"mol2" file that is input for antechamber. In this case you should
omit antechamber options that tell to apply AM1-BCC charge model. The
command can be just "antechamber -i coordinates_charges.mol2 -fi mol2
-o coordinates_charges_atomtypes.mol2 -fo mol2".
--
Dmitry Nilov
Faculty of Bioengineering and Bioinformatics,
Lomonosov Moscow State University
web: http://enzyme.fbb.msu.ru/
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Received on Mon Oct 03 2011 - 21:00:03 PDT
