"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c :link(lws,http://lammps.sandia.gov) :link(ld,Manual.html) :link(lc,Section_commands.html#comm) :line pair_modify command :h3 [Syntax:] pair_modify keyword value ... :pre one or more keyword/value pairs may be listed :ulb,l keyword = {shift} or {mix} or {table} or {tabinner} or {tail} :l {shift} value = {yes} or {no} {mix} value = {geometric} or {arithmetic} or {sixthpower} {table} value = N 2^N = # of values in table {tabinner} value = cutoff cutoff = inner cutoff at which to begin table (distance units) {tail} value = {yes} or {no} :pre :ule [Examples:] pair_modify shift yes mix geometric pair_modify tail yes pair_modify table 12 :pre [Description:] Modify the parameters of the currently defined pair style. Not all parameters are relevant to all pair styles. The {shift} keyword determines whether the Lennard-Jones potential is shifted at its cutoff to 0.0. If so, this adds an energy term to each pairwise interaction which will be printed in the thermodynamic output, but does not affect atom dynamics (forces). Pair styles that are already 0.0 at their cutoff such as {lj/charmm/coul/charmm} are not affected by this setting. The {mix} keyword affects how Lennard-Jones coefficients for epsilon and sigma are generated for interactions between atoms of type I and J, when I != J. (I = J coefficients are set explicitly in the data file or input script.) The "pair_coeff"_pair_coeff.html command can be used in the input script to specify epilon/sigma for a specific I,J pairing, which overrides the setting of the {mix} keyword. In each case, the LJ cutoff is mixed the same way as sigma. These are the formulas used by the 3 {mix} options: {geometric} epsilon_ij = sqrt(epsilon_i * epsilon_j) sigma_ij = sqrt(sigma_i * sigma_j) :pre {arithmetic} epsilon_ij = sqrt(epsilon_i * epsilon_j) sigma_ij = (sigma_i + sigma_j) / 2 :pre {sixthpower} epsilon_ij = (2 * sqrt(epsilon_i*epsilon_j) * sigma_i^3 * sigma_j^3) / (sigma_i^6 + sigma_j^6) sigma_ij= ((sigma_i**6 + sigma_j**6) / 2) ^ (1/6) :pre Style {soft} only uses a pre-factor coefficient, which is always mixed geometrically, regardless of the {mix} setting. The {charmm} styles are always mixed arithmetically, regardless of the {mix} setting. The {class2} styles are always mixed as a sixthpower, regardless of the {mix} setting, except that the cutoff is mixed according to the mix setting. Style {lj/expand} always mixes its delta coefficient using the rule delta_ij = (delta_i + delta_j) / 2 :pre The {table} keyword applies to pair styles with a long-range Coulombic term (lj/cut/coul/long and lj/charmm/coul/long). If N is non-zero, a table of length 2^N is pre-computed for forces and energies, which can shrink their computational cost by up to a factor of 2. The table is indexed via a bit-mapping technique "(Wolff)"_#Wolff and a linear interpolation is performed between adjacent table values. In our experiments with different table styles (lookup, linear, spline), this method typically gave the best performance in terms of speed and accuracy. The choice of table length is a tradeoff in accuracy versus speed. A larger N yields more accurate force computations, but requires more memory which can slow down the computation due to cache misses. A reasonable value of N is between 8 and 16. The default value of 12 (table of length 4096) gives approximately the same accuracy as the no-table (N = 0) option. For N = 0, forces and energies are computed directly, using a polynomial fit for the needed erfc() function evaluation, which is what earlier versions of LAMMPS did. Values greater than 16 typically slow down the simulation and will not improve accuracy; values from 1 to 8 give unreliable results. The {tabinner} keyword sets an inner cutoff above which the pairwise computation is done by table lookup (if tables are invoked). The smaller this value is set, the less accurate the table becomes (for a given number of table values), which can require use of larger tables. The default cutoff value is sqrt(2.0) distance units which means nearly all pairwise interactions are computed via table lookup for simulations with "real" units, but some close pairs may be computed directly (non-table) for simulations with "lj" units. When the {tail} keyword is set to {yes}, long-range VanderWaals tail "corrections" are added to the energy and pressure. These are included in the calculation and printing of thermodynamic quantities (see the "thermo_style"_thermo_style.html command). Their effect will also be included in constant NPT or NPH simulations where the pressure influences the simulation box dimensions (see the "fix npt"_fix_npt.html and "fix nph"_fix_nph.html commands). The {tail} keyword is only supported by "pair_style"_pair_style.html pairwise potentials which include Lennard-Jones interactions which are cutoff at a non-zero energy. This does not include the LJ CHARMM potentials or {lj/smooth} since they go to zero at the cutoff. The formulas used for the long-range corrections come from equation 5 of "(Sun)"_#Sun. Several assumptions are inherent in using tail corrections, including the following: The simulated system is a 3d bulk homogeneous liquid. This option should not be used for systems that are non-liquid, 2d, have a slab geometry (only 2d periodic), or inhomogeneous. :ulb,l G(r), the radial distribution function (rdf), is unity beyond the cutoff, so a fairly large cutoff should be used (i.e. 2.5 sigma for an LJ fluid), and it is probably a good idea to verify this assumption by checking the rdf. The rdf is not exactly unity beyond the cutoff for each pair of interaction types, so the tail correction is necessarily an approximation. :l Thermophysical properties obtained from calculations with this option enabled will not be thermodynamically consistent with the truncated force-field that was used. In other words, atoms do not feel any LJ pair interactions beyond the cutoff, but the energy and pressure reported by the simulation include an estimated contribution from those interactions. :l,ule [Restrictions:] none Not all pair styles support mixing. See the doc page for individual pair styles for details. You cannot use {shift} yes with {tail} yes, since those are conflicting options. You cannot use {tail} yes with 2d simulations. [Related commands:] "pair_style"_pair_style.html, "pair_coeff"_pair_coeff.html, "thermo_style"_thermo_style.html [Default:] The option defaults are shift = no, mix = arithmetic (for lj/charmm pair styles), mix = geometric (for other pair styles), table = 12, and tabinner = sqrt(2.0), tail = no. :line :link(Wolff) [(Wolff)] Wolff and Rudd, Comp Phys Comm, 120, 200-32 (1999). :link(Sun) [(Sun)] Sun, J Phys Chem B, 102, 7338-7364 (1998).