[gmx-users] Release of R.E.D. Server
ilchorny at gmail.com
Thu Apr 9 15:39:32 CEST 2009
What about use for commercial purposes?
On Thu, Apr 9, 2009 at 1:31 AM, FyD <fyd at q4md-forcefieldtools.org> wrote:
> Dear All,
> I am pleased to announce the release of R.E.D. Server available @
> R.E.D. Server provides the software and hardware (i. e. a cluster of
> computers) required for the derivation of highly effective and reproducible
> RESP and ESP atomic charge values embedded in force field libraries suitable
> for molecular dynamics simulations. R.E.D. Server interfaces the last stable
> version of the RESP ESP charge Derive program (R.E.D. IV April 2009 so far)
> developed by the q4md force field tools team, and provides the binaries for
> the last versions of the Gaussian, GAMESS-US, or the PC-GAMESS/Firefly
> program, and for the RESP program. More generally, the last developments in
> term of RESP and ESP charge derivation carried out by the q4md force field
> tools team will be provided through R.E.D. Server. The release of these new
> developments will be carried out from time to time, and the description of
> those last features released in R.E.D. Server is available at the "R.E.D.
> Server news" web page.
> By involving multiple molecules, multiple conformations and multiple
> orientations in charge derivation and by handling specific charge
> constraints during the fitting step, R.E.D. IV allows building complex force
> field topology database or FFTopDB corresponding to the simultaneous
> generation of numerous molecular fragments (N-terminal, C-terminal and
> central amino acid fragments, 5'- or Y'-terminal, 3'- or X'-terminal and
> central nucleotide fragments as well as monosaccharide and metal complex
> fragments) in a single execution. The all atom or united-carbon force field
> library model can be in-differentially generated. A procedure to study the
> impact of the various charge constraints required during the fitting step of
> a molecular fragment has been implemented allowing users to compare charge
> values, and thus to validate or reject charge sets.
> The use of R.E.D. Server and R.E.D. IV is described in Frequently Asked
> Questions http://q4md-forcefieldtools.org/REDS/faq.php as well as in a
> specific tutorial http://q4md-forcefieldtools.org/Tutorial/Tutorial-3.php.
> Academic users involved in non-profit research are authorized to use R.E.D.
> Server. The use of R.E.D. Server is provided at no cost after signing a
> license agreement. The PI (principal investigator or Director of a
> laboratory) and the PU (R.E.D. Server principal user) have to register and
> sign a license agreement to be authorized to use R.E.D. Server.
> A general public help is provided with the q4md-forcefieldtools mailing
> list. Any researcher can participate in this mailing list by answering
> and/or sending queries at q4md-fft at q4md-forcefieldtools.org after
> registration at sympa at q4md-forcefieldtools.org. Archives of the q4md-fft
> mailing list are public. A private assistance is also available for
> registered users from the "Assistance" Service available at the R.E.D.
> Server Home page. We are registered in the AMBER and CCL mailing lists, and
> we will answer to the queries about the q4md force field tools in these
> mailing lists as well.
> The R.E.D. III.2 tools distributed in a standalone version at
> http://q4md-forcefieldtools.org/RED/, the RESP ESP charge DDataBase (or
> R.E.DD.B. http://q4md-forcefieldtools.org/REDDB/) which allows freely
> storing and distributing RESP and ESP charges embedded in force field
> libraries in the scientific community and R.E.D. Server constitute to the
> best of our knowledge unique tools.
> F.-Y. Dupradeau
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