Quoting Joe Joe <ilcho...@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.
regards, Francois
On Thu, Apr 9, 2009 at 1:31 AM, FyD <f...@q4md-forcefieldtools.org> wrote:
Dear All,
I am pleased to announce the release of R.E.D. Server available @
http://q4md-forcefieldtools.org/REDS/.
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-...@q4md-forcefieldtools.org after
registration at sy...@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.
regards,
F.-Y. Dupradeau
---
http://q4md-forcefieldtools.org/FyD/
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