Dear Amber members:
I use antechamber and GAUSSIAN to fit the charge for ligand. However,
the input format of GAUSSIAN does not contain the atom name, Converting the
PDB file to GAISSIAN input file and converting back using antechamber cause
a disorder of the atom name. I have to rename each atom in the ligand after
charge fitting, which is time consuming. How can I make this
job automatically?
Best Regards!
Denis
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Received on Fri Nov 30 2012 - 19:30:02 PST
