Noel, thank you for your response.
I tried the same command line expression as before minus the single
quotation marks as you suggested. An output .gjf file was created but
nothing was written to it, it was just an empty file. The command prompt
output stated "0 molecules converted, 2 audit log
On 7/17/2014 4:54 PM, Stefano Forli wrote:
> Jim,
> I don't know which language you are using, but in Python I do it by iterating
> the atoms in
> a given residue, then using them as argument for the GetAtomID() method of
> the residue.
Not sure what OP means by _atom_site_label, but _atom_site.
