[gmx-users] Release of R.E.D. Server
fyd at q4md-forcefieldtools.org
Fri Apr 10 12:45:20 CEST 2009
Quoting Joe Joe <ilchorny at gmail.com>:
> What about use for commercial purposes?
So far, commercial users can use the R.E.D.-III.2 tools which are
distributed in the standalone version. A specific license agreement
has to be signed in this case.
> 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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