Tutorials describing the use of the
Ante_R.E.D.-1.x & R.E.D. III.x programs, the
R.E.DD.B. database and R.E.D. Server


C. Cézard
Université de Picardie - Jules Verne, Amiens

E. Vanquelef
Université de Picardie - Jules Verne, Amiens

P. Cieplak
Sanford-Burnham Institute for Medical Research, 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.

      Three tutorials have been written. The first one presents different RESP charge derivation approaches using the Ante_R.E.D.-1.x and R.E.D. III.x programs. The second one describes the R.E.DD.B. database. The third one provides demonstrations of the use of R.E.D. Server. It is advised to first read "Tutorial -I-", and then "Tutorial -II-" and/or "Tutorial -III-". Indeed, data generated during the first tutorial are used in the second and third ones.





  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
  Tutorial -IV-   Force field development


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Release of this tutorial page: April 13rd, 2007.

Last update of this tutorial page: July 1st, 2010.

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