AMBER Archive (2007)

Subject: AMBER: Attaching capping groups

From: Neelanjana Sengupta (senguptan_at_gmail.com)
Date: Wed Apr 11 2007 - 20:28:33 CDT

Hi,

I want to create alanine dipeptide by including the capping groups ACE and
CTE (see below) to the N-terminus and C-terminus of alanine. Do I need to
modify the leaprc file for this?
I am using amber7. I could not identify suitable terminal groups in the
all_aminoct94.lib and all_aminont94.lib.
Some advice is greatly appreciated.

'ACE' is (C=O)-(CH3)
'CTE' is (CH3)-(NH)

Thanks, 

-- 
****************************************
Neelanjana Sengupta, PhD student
Dept. of Chemistry
Univ. of California-Irvine
Irvine, CA 92697
USA
Phone: 1-949-824 9921
email: sengupta_at_uci.edu
****************************************

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