Re: AMBER: Attaching capping groups

From: Kristina Furse <>
Date: Wed, 11 Apr 2007 22:30:30 -0400

Typical capping groups are ACE and NME (NH-CH3). Type

desc NME
desc ACE

in xleap or tleap to see their descriptions.


Quoting Neelanjana Sengupta <>:

> 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,

Kristina Furse
Postdoctoral Research Associate
262 Stepan Chemistry Hall
Notre Dame, IN 46556
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Received on Sun Apr 15 2007 - 06:07:14 PDT
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