AMBER Archive (2009)
Subject: Re: [AMBER] unnatural amino acid
From: FyD (fyd_at_q4md-forcefieldtools.org)
Date: Thu May 28 2009 - 13:46:27 CDT
> 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 http://q4md-forcefieldtools.org/REDDB/projects/F-74/
& 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...
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