AMBER Archive (2004)

Subject: AMBER: AM1-BCC charges

From: Xin Hu (hux_at_mail.rockefeller.edu)
Date: Tue Oct 26 2004 - 19:19:04 CDT

Dear Amber user,
I used the antechamber to get the AM1-BCC charges of ligand directly (antechamber
-i lig.pdb -fi pdb -o lig.mol2 -fo mol2 -c bcc). I wonder what's the difference
if using the Gaussian to compute the electron distribution first, and then fit
the AM1-BCC using antechamber? (antechamber -i g98.out -fi gout -o lig.mol2 -fo
mol2 -c bcc)

Thank you very much for your help.

Xin

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