Re: AMBER: Neutral C-terminal residue

From: FyD <>
Date: Wed, 19 Oct 2005 14:17:12 +0200

Quoting Sébastien Fiorucci <>:

> I need to perform a simulation with a neutral isoleucine c-terminal
> residue. Only COO- parameters are avalaible in the Amber Force Field.
> Does anyone know where can I found parameters for neutral C-terminal
> residue?

You could follow what has been done by:
P. Cieplak, W.D. Cornell, C.I. Bayly & P.A. Kollman J. Comput. Chem. 1995, 16,
See also the RED FAQ

You could also use CH3CO-NHCHRCOOH and get the RESP charges using
intra-molecular restraints for CH3CO = 0.

This is automatically done in R.E.D.-III. We hope to release it sometime
beginning of next year...

regards, Francois

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Received on Wed Oct 19 2005 - 13:53:00 PDT
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