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31 This directory (LennardJones612__MD_414112407348_003) contains a Lennard-Jones
32 Driver which reads a parameter file containing the parameters for up to 139
33 species. It supports shifted and non-shifted energy behavior. The driver is
34 written in C++. This Model Driver expects one parameter file as decribed
37 The model driver implements the functional form:
39 phi_{ij}(r) = 4 * epsilon_{ij} *
40 [ (sigma_{ij}/r)^12 - (sigma_{ij}/r)^6 ] + shift_{ij},
42 where i, j = 0, 1, 2, ..., N-1, and N is the number of supported species.
45 The format of the parameter file is as follows:
47 * Blank lines and lines beginning with the `#' character are ignored.
50 - N : integer number of distinct particle species
51 - shift : integer value: 0-for no shift; 1-for shifts.
52 All shift values are computed at run time
53 * Lines 1,2,...: species_i, species_j, cutoff, epsilon, sigma
54 - species_i : A valid KIM API particle species string
55 - species_j : A valid KIM API particle species string
56 - cutoff : double cutoff distance value (in Angstroms) for phi_{ij}(r)
57 - epsilon : double energy value (in eV) for epsilon_{ij}
58 - sigma : double sigma distance value (in Angstroms) for sigma_{ij}
61 The parameter file must contain all "like-like" parameter sets (i.e., lines
62 where species_i and species_j are identical) for each species which occurs in
63 the file. The model driver uses the Lorentz-Berthelot rules to generate any
64 "cross-interaction" parameter sets which are not provided. The model driver
65 sets the `influcenceDistance' argument to max_{ij}(cutoff_{ij}). The model
66 driver uses this same influenceDistance as its NeighborListCutoff value.