Tutorials describing the use of
the R.E.D. tools, the PyRED program, the R.E.DD.B. database,
R.E.D. Server and R.E.D. Server Development


F. Wang
Université de Picardie - Jules Verne, Amiens

J.-P. Becker
Université de Picardie - Jules Verne, Amiens

C. Cézard
Université de Picardie - Jules Verne, Amiens

E. Vanquelef
Université de Picardie - Jules Verne, Amiens

P. Cieplak
Sanford Burnham Prebys Medical Discovery Institute, La Jolla, CA

F.-Y. Dupradeau
Université de Picardie - Jules Verne, Amiens

           
RESP charge derivation
Mol., conf. & orient. fully defined...
Connolly surface & HF/6-31G*
      Selected examples from R.E.DD.B.

      Four tutorials are available. The first one presents different charge derivation approaches using the R.E.D. III.x tools. The second one is about the R.E.DD.B. database. The third one demonstrates the use and interface of the Ante_R.E.D. 2.0 and R.E.D. IV programs by R.E.D. Server. The last one describes the execution of the PyRED program at R.E.D. Server Development, and presents the latest force field developments carried at q4md-forcefieldtools.org. This fourth tutorial does replace the first and third ones, which are outdated nowadays.





  Tutorial -I-   RESP charge derivation using the Ante_R.E.D.-1.x & R.E.D. III.x programs  
  Tutorial -II-   Description of the RESP ESP charge DDataBase  
  Tutorial -III-   R.E.D. Server: Examples & demonstrations - Execution of the Ante_R.E.D. 2.0 and R.E.D. IV programs  
  Tutorial -IV-   R.E.D. Server Development - Performing calculations with the PyRED program:
Application to charge derivation, force field library building and force field parameter generation
 
  Tutorial -V-   Force field development using FFParmDev
  Tutorialby D. Nilov

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Release of this page: April 13rd, 2007.
Last update of this tutorial page: January 6th, 2015.

Charge derivation data free for download.
Université de Picardie - Jules Verne. Sanford Burnham Prebys Medical Discovery Institute.
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