Release of R.E.D-II

Dear All,
 I am pleased to announce the release of the R.E.D. program, version 2.0.,
 http://www.u-picardie.fr/labo/lbpd/RED/.
 We developed the R.E.D. I program (RESP ESP charge Derive, version 1.0) to
 automatically derive 'RESP' and 'ESP' charges starting from an un-optimized PDB
 structure. R.E.D. sequentially executes (i) either the "GAMESS"
 program or the
 "Gaussian" program to optimize the target structure and to compute the
 corresponding MEP, and (ii) the "RESP" program 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 by R.E.D. By controlling the molecular orientation of the optimized
 geometry, a new RESP fitting procedure based on multi-orientation feature is
 proposed and allows getting highly reproducible 'RESP' and 'ESP' charges
 whatever the QM software and starting Cartesian coordinates are.
 With R.E.D. II (version 2.0), multi-conformation RESP and ESP fit has been
 implemented, and can also be automatically carried out using a well defined set
 of molecular conformations. Thus, 'multi-conformation' and 'multi-orientation'
 RESP fit can be performed together or independently according to the user
 choice. 'Standard' but also 'non-standard' RESP inputs can now be generated.
 The geometry optimization ouput generated by one of the two QM programs can be
 used as input for MEP computation using the second QM program. Finally, RESP
 and ESP charges can be derived for chemical elements having up to a total
 number of electrons, Z = 35. And much more...
 Thus, R.E.D. makes the derivation of the 'RESP' and 'ESP' charges a
 straightforward, simple and highly reliable procedure.
 R.E.D. has been written with the "Perl" programming language, and X
 R.E.D. with
 the "tcl/tk" programming language, making these two programs highly
 flexible
 and portable. R.E.D. and X R.E.D. have been tested on PC-LINUX and SGI-IRIX
 workstations, but should work on all other UNIX platforms. They are
 "free" (i.
 e. provided at no cost) for academic users after signing a license. On the
 contrary, a fee is demanded to commercial users for the use of R.E.D. & X
 R.E.D.
 - A new manual has been written taking into account most of the problems
 discussed in the AMBER mailing list.
 See http://www.u-picardie.fr/labo/lbpd/RED/RED-II.pdf
 - The FAQ about R.E.D. I has been updated, and contains now more than 50 FAQs.
 See http://www.u-picardie.fr/labo/lbpd/RED/FAQ-I.htm
 - The FAQ about R.E.D II will be updated and is be available at:
 http://www.u-picardie.fr/labo/lbpd/RED/FAQ-II.htm
 - The six bugs reported for R.E.D. I,
 http://www.u-picardie.fr/labo/lbpd/RED/bugs-I, have been
 corrected.
 - The future bugfixes for the R.E.D. II bugs will be available at
 http://www.u-picardie.fr/labo/lbpd/RED/bugs-II
 - The X R.E.D. graphical interface,
 http://www.u-picardie.fr/labo/lbpd/RED/XRED.htm, has been
 updated to execute
 R.E.D. II.
 - Finally, all the users which used a R.E.D.-II beta version, should re-download
 R.E.D.-II since new features have just been added in the final version.
 Best regards, Francois
 --
   F.-Y. Dupradeau
 DMAG EA 3901 & Faculte de Pharmacie, Amiens, France
 The Scripps Research Institute, La Jolla, CA, USA
        --
 http://www.u-picardie.fr/labo/lbpd/FyD.htm