Bugs in computational chemistry software and their consequences: the importance of the source code.
The increase in computer power and the development of new mathematical concepts implemented in software have allowed computational chemistry to emerge as a new research field. Although programs were freely distributed during the "golden age" of this discipline, today they are usually copyrighted and have become easier and easier to use through sophisticated graphical interfaces. This "democratization" is a vector of success for this discipline. Nowadays, non-theoreticians can use such programs more easily and solve chemistry-related problems with the computer. The number of program offerings has rapidly grown and private companies specialized in molecular modeling have appeared and compete to sell their products. Thus, numerous software packages, often presenting similar capabilities, are now available on the market. Within this context, the availability of the program source code remains, in our opinion, an important criterion for program selection.
Dupradeau
François-Yves
FY
GRBPD, UPRES EA 2629, Faculté de Pharmacie, Université de Picardie Jules Verne, 1-3 rue des Louvels, 80037 Amiens, Cedex 1, France. fyd@u-picardie.fr
Rochette
Jacques
J
D002621:Chemistry / Q000379:methods; D003198:Computer Simulation; D012984:Software / Q000592:standards*; D012985:Software Design; D012986:Software Validation