AMBER Archive (2009)

Subject: Re: [AMBER] unnatural amino acid

From: FyD (
Date: Thu May 28 2009 - 13:46:27 CDT

Dear Emilia,

> I want to use the tleap to load some small peptide which has some
> unnatural amino acid residues, like Bpa, Cha...., Does anybody has
> this kind of experience?

You need to develop a force field library for your new amino-acid.

You could follow what is available in R.E.DD.B.
See for instance
& load the corresponding files in LEaP as demonstrate in
or F-73 up to F-80 (contain various examples of all united atom of
carbon united FF libraries).

Soon other projects will be available...

regards, Francois

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