GULP

GULP is a program for performing a variety of types of simulation on materials using boundary conditions of 0-D (molecules and clusters), 1-D (polymers), 2-D (surfaces, slabs and grain boundaries), or 3-D (periodic solids). The focus of the code is on analytical solutions, through the use of lattice dynamics, where possible, rather than on molecular dynamics. A variety of force fields can be used within GULP spanning the shell model for ionic materials, molecular mechanics for organic systems, the embedded atom model for metals and the reactive REBO potential for hydrocarbons. Analytic derivatives are included up to at least second order for most force fields, and to third order for many.

Scientific details about GULP can be found in the following papers:

  1. GULP - a computer program for the symmetry adapted simulation of solids, J.D. Gale, JCS Faraday Trans., 93, 629 (1997)
  2. Empirical potential derivation for ionic materials, J.D. Gale, Phil. Mag. B, 73, 3, (1996)
  3. The General Utility Lattice Program, J.D. Gale and A.L. Rohl, Mol. Simul., 29, 291-341 (2003)
  4. GULP: Capabilities and prospects, J.D. Gale, Z. Krist., 220, 552-554 (2005)
  5. An efficient technique for the prediction of solvent-dependent morphology: the COSMIC method, J.D. Gale and A.L. Rohl, Mol. Simul., 33, 1237-1246 (2007)
  6. Pair distribution functions calculated from interatomic potential models using the General Utility Lattice Program, E.R. Cope and M.T. Dove, J. Appl. Cryst., 40, 589-594 (2007)
  7. A reactive force field for aqueous-calcium carbonate systems, J.D. Gale, P. Raiteri and A.C.T. van Duin, PCCP., 13, 16666-16679 (2011)