AMBER Archive (2007)

Subject: AMBER: RESP charge fitting using antechamber

From: Wei Chen (cwbluesky_at_gmail.com)
Date: Sat Dec 29 2007 - 13:22:16 CST

Hi all,

I need to prepare a .prep file for a non-standard amino acid residue. I
followed the procedure in the tutorial
http://amber.scripps.edu/antechamber/pro4.html. As a test, I generated a
ACE-VAL-NME tripeptide. Going through all steps with antechamber and
gaussian 03, I get a prep file for Valine. However, the charge of each atom
is quite different from that in all_amino03.in. Could anybody tell me what
the reason is?

Thank you!

Wei Chen

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