Resp Esp charge Derive (RED v-1.0) release
- From: FyD <fyd^at^u-picardie.fr>
- Subject: Resp Esp charge Derive (RED v-1.0) release
- Date: Wed, 03 Dec 2003 20:18:58 +0100 (CET)
I am pleased to announce the release of program RED version 1.0.
R.E.D. (Resp Esp charge Derive) calculate automatically 'RESP' and 'ESP' charges
> from an un-optimized PDB structure. R.E.D. sequentially executes (i) either
"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
the procedure and "GAMESS", "Gaussian" and "RESP"
inputs are automatically generated.
Moreover, a new RESP fitting procedure is proposed allowing to get highly
and 'ESP' charges whatever the QM software is and whatever the starting
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
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.
written with the "Perl" programming language and program X R.E.D. with
programming language, making R.E.D. and X R.E.D. highly flexible and portable.
programs have been tested on PC-LINUX and SGI-IRIX workstations and should work
R.E.D. and X R.E.D. are "free" (i.e. provided at no cost) for all
academic users after signing a
Best regards, Francois
The Scripps Research Institute, San Diego, CA
Faculte de Pharmacie, UPJV, Amiens, France