GULP: Difference between revisions
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Carl McBride (talk | contribs) (Created page with "'''GULP''' ('''G'''eneral '''U'''tility '''L'''attice '''P'''rogram)<ref>[http://dx.doi.org/10.1039/A606455H Julian D. Gale "GULP: A computer program for the symmetry-adapted sim...") |
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Latest revision as of 12:54, 17 February 2011
GULP (General Utility Lattice Program)[1][2] 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.