Espoir solves crystal structures from powder diffraction data using the direct space approach.
ESPResSo (Extensible Simulation Package for Research on Soft matter) is a software package for the scientific simulation and analysis of coarse-grained atomistic or bead-spring models as they are used in soft matter research, with emphasis on charged systems. It can be driven by Tcl scripts.
an Hartree-Fock SCF method (STO Basis Set), with special optimization, suitable to perform calculations (especially ionization energies) of large inorganic and organometallic compounds. The original FORTRAN source is compiled by f2c.
FHI98md is an efficient code to perform density functional theory total-energy calculations for materials ranging from insulators to transition metals. The package employs first-principles pseudopotentials, and a plane-wave basis-set.
FIRM (Full Iterative Relaxation Matrix) a flexible program for calculating NOEs and back-calculated distance constraints using the full relaxation matrix approach.
fiytk is a tool for curve fitting and data analysis (e.g. baseline correction), used in crystallography, chromatography, photoluminescence or photoelectron spectroscopy, infrared or Raman spectroscopy, and in other fields. Common tasks can be automated with scripts.
FlexV is a general-purpose molecular viewer. It is a stand-alone tool with easy interfaces, and can be used in combination with any kind of molecular modeling software, although originally designed as a visualisation front-end for FlexX.
FOX performs ab initio crystal structure solution from diffraction data (mostly powder diffraction data). Solutions can be constrained using angle or atom based constraints. Multiple powder patterns can be used simultaneously, and input is using a graphical user interface.
Frowns is a chemoinformatics toolkit geared toward rapid development of chemistry-related algorithms.
Gabedit is a graphical user interface for Molpro, Molcas, MPQC and Gaussian written in C,and based on GTK+.