GULP program

Gale JD, Rohl. AL (2003) The General Utility Lattice Program (GULP). Mol Simul 29 291-341 Galy A, Bar-Matthews M, Halicz L, O Nions RK (2002) Mg isotopic composition of carbonate insight from speleothem formation. Earth and Planet Sci Lett 201 1-11 Gao YQ, Marcus RA (2002) On the theory of the strange and unconventional isotopic effects in ozone formation. J Chem Phys 116 137-154... 

Gale, J. D. (1997) GULP A computer program for the symmetry-adapted simulation of solids. J. Chem. Soc., Faraday Trans. 93, 629-37. 

This section will only give a brief overview of interatomic potential methods. The article by Gale and Rohl on the widely-used program GULP (General Utility Lattice Program) provides an extensive discussion of the methods used in this and similar programs with a comprehensive list of references. 

Note added in proof A powerful atomistic lattice simulation program GULP has recently been made available. Details may be obtained on application to Julian Gale, Dept, of Chemistry, Imperial College, South Kensington, London SW7 2AY, UK. 

Fisler DK, Gale JD, Cygan RT (2000) A shell model for the simulation of rhombohedtal carbonate minerals and their point defects. Am Miner 85 217-224 Gale JD (1996) Empirical potential derivation for ionic materials. Phil Mag B 73 3-19 Gale JD (1997) GULP - A computer program for the syrmnetry adapted simulation of solids. J Chem Soc... 

A recent implementation" couples the quantum chemical code (see TURBOMOLE) with the general utility lattice program (GULP)" for periodic calculations using interatomic potentials. 

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