Bioinformatics Tools

ESPRESSO: opEn-Source Package for Research in Electronic Structure, Simulation, and Optimization, including PWscf, CP, and tools

GAMESS: A general purpose ab initio molecular electronic structure program for performing SCF-, DFT- and MCSCF-gradient calculations, together with a variety of techniques for post Hartree Fock calculations.

GAUSSIAN 03: A connected system of programs for performing a variety of semiempirical and ab initio molecular orbital calculations.

MOLPRO: A system of ab initio programs for molecular electronic structure calculations, with the emphasis on highly accurate computations.

R.E.D : allows computational biologists involved in AMBER/GAFF, CHARMM, GLYCAM & OPLS force field based biological studies to derive atomic charge values of high quality and reproducibility, and to create force field libraries for new molecules and molecular fragments