AMBER Archive (2005)

Subject: Re: AMBER: RED and Multi-Orientation

From: FyD (fyd_at_u-picardie.fr)
Date: Wed Sep 07 2005 - 06:29:54 CDT

Quoting Raviprasad Aduri <rpaduri_at_chem.wayne.edu>:

> Thank you very much for the prompt reply. When do you think the RED III is
> going to be available.

With R.E.D.-III:
- Multi-orientation, conformation and/or _molecule_ is implemented.
- Intra- & inter-molecular restraints are handled allowing to automatically
derive RESP charges for new residues or fragments (monosaccharide, aminoacids &
nucleotide) (i.e. not only for whole molecules)...
- RESP input are commented to help users to better understand them
- New charge models (for GLYCAM, AMBER, CHARMM FF & even unpublished ways) have
been developped.

We do have a beta version of R.E.D.-III.
We still have to write the manual & tutorials.

We hope to release R.E.D.-III sometime beginning of 2006.

Regards, Francois 

-- 
 • F.-Y. Dupradeau •
DMAG EA 3901 & Faculte de Pharmacie, Amiens, France
       ••••
http://www.u-picardie.fr/labo/lbpd/FyD.htm
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