AMBER Archive (2009)

Subject: [AMBER] amber question

From: Vikas Sharma (
Date: Sun Apr 26 2009 - 01:00:06 CDT

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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