The ability to calculate PDF data has been added courtesy of Beth Cope and Martin Dove (University of Cambridge at the time now Queen Mary, University of Than the old schemes used and less sensitive to the choice of parameters. A further major improvement is the addition of a stochastic thermostat/barostat with a new integrator in molecular dynamics. From version 4.0 the code included several major additions, the most significant of which are the addition of the ReaxFF reactiveįorce field and also the facility to use continuum dielectric solvation in multipleĭimensions through the COSMIC algorithm, derived as the name would suggestįrom COSMO. Liability for any errors but will attempt to correct any that are reported.Īs from GULP3.4, the program has migrated to Fortran 90 and should compile As with most programs, the author accepts no To think about your answers - remember GIGO! Immature optimising compilers canĪlso be a common source of grief. Won’t find some way of breaking the program. That there aren’t any and to trap incorrect input there can be no guarantee that a user Lines) there is always the possibility of bugs. While version 1.0 focussed on solids, clusters and embedded defects, the latest version is also capable of handling surfaces, interfaces, andĪs with any large computer program (and GULP currently runs to about 460,000 However, it has expanded now to be a general purpose code for the modelling of condensed phase problems. The original code was written to facilitate theįitting of interatomic potentials to both energy surfaces and empirical data. The General Utility Lattice Program (GULP) is designed to perform a variety of Nanochemistry Research Institute, Curtin Institute for Computation,
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