Dear Amber users,
I am pleased to announce the release of program RED version 1.0.
(
http://www.u-picardie.fr/labo/lbpd/RED/)
R.E.D. (Resp Esp charge Derive) calculate automatically 'RESP' and 'ESP' charges starting
from an un-optimized PDB structure. R.E.D. sequentially executes (i) either program
"GAMESS" or program "Gaussian" to minimize the studied structure and to compute the
corresponding Molecular Electrostatic Potential, and (ii) program "RESP" to fit the
atom-centered charges to the grid previously determined. Format conversions needed during
the procedure and "GAMESS", "Gaussian" and "RESP" inputs are automatically generated.
Moreover, a new RESP fitting procedure is proposed allowing to get highly reproducible 'RESP'
and 'ESP' charges whatever the QM software is and whatever the starting Cartesian
coordinates are. R.E.D. makes the development of the 'RESP' and 'ESP' charges a
straightforward, simple and highly reliable procedure. A graphical user-friendly interface, X
R.E.D., has been also developed to execute R.E.D. and modify R.E.D. variables.
R.E.D. and X R.E.D. use is described in a downloadable manual. Program R.E.D. has been
written with the "Perl" programming language and program X R.E.D. with the "tcl/tk"
programming language, making R.E.D. and X R.E.D. highly flexible and portable. These two
programs have been tested on PC-LINUX and SGI-IRIX workstations and should work on other
UNIX platforms.
R.E.D. and X R.E.D. are "free" (i.e. provided at no cost) for all academic users after signing a
license.
Best regards, Francois
F.-Y. Dupradeau
--
The Scripps Research Institute, San Diego, CA
Faculte de Pharmacie, UPJV, Amiens, France
--
http://www.u-picardie.fr/labo/lbpd/fyd.htm
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Received on Wed Jan 14 2004 - 15:53:04 PST
