Corrections carried out the September 20th, 2016 (Paris time)
-1- Provide the script5.ff file in the "F-85" R.E.DD.B. project:
Correction: This file corresponds to the glycam04.dat file used in this work.


Corrections carried out the February 20th, 2016 (Paris time)
-1- Modification of the title, abstract and script1.ff, script4.ff files of the "F-94" R.E.DD.B. project:
Correction: The project title was modified to connect this project to wikipedia, the term "β-hematin molecule" was replaced by the "cyclic dimers of ferriprotoporphyrin IX coordinated via Fe-O propionate bonds" one in the abstract and the script1/4.ff files were modified accordingly.


Corrections carried out the November 21, 2011 (Paris time)
-1- The force field atom type of the N1 atom name of the DA, DAN, DA5, DA3, RA, RAN, RA3 and RA5 residues in the F-45, F-49, F-51, F-55 and F-60 projects was modified:
Error: The N1 force field atom type of the N1 atom name of the DA, DAN, DA5, DA3, RA, RAN, RA3 and RA5 residues is wrong.
Correction: The N1 atom type for the N1 atom name is replaced by the correct NC atom type.


Corrections carried out the October 4th, 2010 (Paris time)
-1-Charge values of benzene and acetonitrile in the "W-35", "W-40", "W-46", "W-47", "W-48" and "W-49" R.E.DD.B. projects were recomputed:
Error: If three linear atoms are involved in the rigid-body reorientation algorithm, the corresponding molecular orientation is not fully controlled. This leads to RESP or ESP charge values, which are not reproducible.
Correction: Linear atoms are excluded from the rigid-body reorientation algorithm, and different molecular orientations are selected.


Corrections carried out the September 1st, 2009 (Paris time)
-1- Total charge corrections of some force field libraries for the "F-73" up to "F-82" R.E.DD.B. projects:
Error: This is not exactly an "error" but more an inacurracy related to the charge fitting step. Atom charge values derived using the R.E.D. program are reproducible with an error of +/- 0.0001 e (after rounding off). Consequently, the total charge of a molecular fragment or a molecule (or the sum of two complementary fragments) usually presents a value of +/- X.000Y e (X = integer; Y is the maximum inaccuracy which is between 0 - 5).
Correction: The total charge of some force field libraries of the "F-73" up to "F-82" R.E.DD.B. projects were thus manually adapted so that this total charge is a perfect integer. This is achieved by adding or removing 0.0001 e to selected atoms belonging to each force field library. This was underlined by a R.E.DD.B. reviewer, and consequently corrected after data submission).


Corrections carried out the April 10th, 2006 (Paris time)
-1- Inaccuracy in the atom connectivity definition in the CML file format (in particular for the projects "W-50" up to "W-61"):
Error: Identical atom names in different residues lead to inaccurate atom connectivity definition in CML files and wiered structure visualization with Jmol.
Correction: Consequently, the definition of the atom names in the CML file of a structure is now carried out using "residue-name:residue-number:atom-name" (and not only the atom name) insuring different atom names for atoms having the same atom name and involved in different residues. Although this problem appears only for the projects "W-50" up the "W-61", the CML files of all the structures available in R.E.DD.B. are updated using this new atom name convention.


Corrections carried out the January 26th, 2006 (Paris time)
-1- Errors in the connectivity definition of the CML files:
Error: In R.E.DD.B., structures to the CML file format, Java and Jmol are used to visualize each structure with their corresponding charge values. The 'atom numbers' are involved by error in the definition of the atom connectivities of a structure in the CML file format. Consequently, the connectivities are not understood by Jmol, which then automatically re-calculates them based on the atom distances.
Correction: The 'atom numbers' are replaced by the 'atom names' in the atom connectivities making the connectivity definition fully compatible with the CML file format conventions. We are greatful to the Jmol developers for helpful discussions about this problem.

-2- Errors in the atom names of the alpha-aminoisobutyric acid (in the PDB and Tripos files, Projects "F-1" up to "F-22"):
Error: The "HB11" and "HB21" atom names were repeated three times for the six beta hydrogens of the alpha-aminoisobutyric acid.
Correction: They are now replaced by single atom names, i. e. "HB11", "HB12", "HB13", "HB21", "HB22" and "HB23" as they should be named.


We ask the R.E.DD.B. users to apologize us for these errors. If you previously uploaded data which are now corrected, upload again the updated files...


Please, send us an email if you find mistakes in R.E.DD.B.