On Tue, Mar 04, 2014, Arunima Shilpi wrote:
>
> I have ligand molecule for which I am required to calculate charge and spin
> multiplicity. As I am trying to run antechamber its showing error.
>
> antechamber -i DRG_h.pdb -fi pdb -o DRG.mol2 -fo mol2 -c bcc -s 2
Your question has already been answered twice on the reflector, e.g.
http://archive.ambermd.org/201403/0002.html
Please be sure you are receiving posts, and check your spam filters.
Short answer: you need to have all hydrogens in your input file.
...dac
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Received on Tue Mar 04 2014 - 05:00:02 PST
