hi all
Is it always necessary to perform QM calculations for ligand to calculate charges or antechamber is sufficient?
Actually iam usin antechamber with the following command:
antechamber -i ligand.mol2 - fi mol2 -o ligand.prepin -fo prepi -c bcc -s 2
and Its going fine..i checked the tutorial and its mentioned there that for non standard residues we should use QM calculations coz antechamber wont work in case of non- standard...
If QM calculation is required then why?
If QM calculation is not required then why?
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Received on Wed May 20 2009 - 12:52:27 PDT
