"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 dihedral_style table command :h3 dihedral_style table/omp command :h3 [Syntax:] dihedral_style table style Ntable :pre style = {linear} or {spline} = method of interpolation Ntable = size of the internal lookup table :ul [Examples:] dihedral_style table spline 400 dihedral_style table linear 1000 dihedral_coeff 1 file.table DIH_TABLE1 dihedral_coeff 2 file.table DIH_TABLE2 :pre [Description:] The {table} dihedral style creates interpolation tables of length {Ntable} from dihedral potential and derivative values listed in a file(s) as a function of the dihedral angle "phi". The files are read by the "dihedral_coeff"_dihedral_coeff.html command. The interpolation tables are created by fitting cubic splines to the file values and interpolating energy and derivative values at each of {Ntable} dihedral angles. During a simulation, these tables are used to interpolate energy and force values on individual atoms as needed. The interpolation is done in one of 2 styles: {linear} or {spline}. For the {linear} style, the dihedral angle (phi) is used to find 2 surrounding table values from which an energy or its derivative is computed by linear interpolation. For the {spline} style, cubic spline coefficients are computed and stored at each of the {Ntable} evenly-spaced values in the interpolated table. For a given dihedral angle (phi), the appropriate coefficients are chosen from this list, and a cubic polynomial is used to compute the energy and the derivative at this angle. The following coefficients must be defined for each dihedral type via the "dihedral_coeff"_dihedral_coeff.html command as in the example above. filename keyword :ul The filename specifies a file containing tabulated energy and derivative values. The keyword specifies a section of the file. The format of this file is described below. :line The format of a tabulated file is as follows (without the parenthesized comments). It can begin with one or more comment or blank lines. # Table of the potential and its negative derivative :pre DIH_TABLE1 (keyword is the first text on line) N 30 DEGREES (N, NOF, DEGREES, RADIANS, CHECKU/F) (blank line) 1 -168.0 -1.40351172223 -0.0423346818422 2 -156.0 -1.70447981034 -0.00811786522531 3 -144.0 -1.62956100432 0.0184129719987 ... 30 180.0 -0.707106781187 -0.0719306095245 :pre # Example 2: table of the potential. Forces omitted :pre DIH_TABLE2 N 30 NOF CHECKU testU.dat CHECKF testF.dat :pre 1 -168.0 -1.40351172223 2 -156.0 -1.70447981034 3 -144.0 -1.62956100432 ... 30 180.0 -0.707106781187 :pre A section begins with a non-blank line whose 1st character is not a "#"; blank lines or lines starting with "#" can be used as comments between sections. The first line begins with a keyword which identifies the section. The line can contain additional text, but the initial text must match the argument specified in the "dihedral_coeff"_dihedral_coeff.html command. The next line lists (in any order) one or more parameters for the table. Each parameter is a keyword followed by one or more numeric values. Following a blank line, the next N lines list the tabulated values. On each line, the 1st value is the index from 1 to N, the 2nd value is the angle value, the 3rd value is the energy (in energy units), and the 4th is -dE/d(phi) also in energy units). The 3rd term is the energy of the 4-atom configuration for the specified angle. The 4th term (when present) is the negative derivative of the energy with respect to the angle (in degrees, or radians depending on whether the user selected DEGREES or RADIANS). Thus the units of the last term are still energy, not force. The dihedral angle values must increase from one line to the next. Dihedral table splines are cyclic. There is no discontinuity at 180 degrees (or at any other angle). Although in the examples above, the angles range from -180 to 180 degrees, in general, the first angle in the list can have any value (positive, zero, or negative). However the {range} of angles represented in the table must be {strictly} less than 360 degrees (2pi radians) to avoid angle overlap. (You may not supply entries in the table for both 180 and -180, for example.) If the user's table covers only a narrow range of dihedral angles, strange numerical behavior can occur in the large remaining gap. [Parameters:] The parameter "N" is required and its value is the number of table entries that follow. Note that this may be different than the N specified in the "dihedral_style table"_dihedral_style.html command. Let {Ntable} is the number of table entries requested dihedral_style command, and let {Nfile} be the parameter following "N" in the tabulated file ("30" in the sparse example above). What LAMMPS does is a preliminary interpolation by creating splines using the {Nfile} tabulated values as nodal points. It uses these to interpolate as needed to generate energy and derivative values at {Ntable} different points (which are evenly spaced over a 360 degree range, even if the angles in the file are not). The resulting tables of length {Ntable} are then used as described above, when computing energy and force for individual dihedral angles and their atoms. This means that if you want the interpolation tables of length {Ntable} to match exactly what is in the tabulated file (with effectively nopreliminary interpolation), you should set {Ntable} = {Nfile}. To insure the nodal points in the user's file are aligned with the interpolated table entries, the angles in the table should be integer multiples of 360/{Ntable} degrees, or 2*PI/{Ntable} radians (depending on your choice of angle units). The optional "NOF" keyword allows the user to omit the forces (negative energy derivatives) from the table file (normally located in the 4th column). In their place, forces will be calculated automatically by differentiating the potential energy function indicated by the 3rd column of the table (using either linear or spline interpolation). The optional "DEGREES" keyword allows the user to specify angles in degrees instead of radians (default). The optional "RADIANS" keyword allows the user to specify angles in radians instead of degrees. (Note: This changes the way the forces are scaled in the 4th column of the data file.) The optional "CHECKU" keyword is followed by a filename. This allows the user to save all of the the {Ntable} different entries in the interpolated energy table to a file to make sure that the interpolated function agrees with the user's expectations. (Note: You can temporarily increase the {Ntable} parameter to a high value for this purpose. "{Ntable}" is explained above.) The optional "CHECKF" keyword is analogous to the "CHECKU" keyword. It is followed by a filename, and it allows the user to check the interpolated force table. This option is available even if the user selected the "NOF" option. Note that one file can contain many sections, each with a tabulated potential. LAMMPS reads the file section by section until it finds one that matches the specified keyword. :line Styles with a {gpu}, {intel}, {kk}, {omp}, or {opt} suffix are functionally the same as the corresponding style without the suffix. They have been optimized to run faster, depending on your available hardware, as discussed in "Section_accelerate"_Section_accelerate.html of the manual. The accelerated styles take the same arguments and should produce the same results, except for round-off and precision issues. These accelerated styles are part of the GPU, USER-INTEL, KOKKOS, USER-OMP and OPT packages, respectively. They are only enabled if LAMMPS was built with those packages. See the "Making LAMMPS"_Section_start.html#start_3 section for more info. You can specify the accelerated styles explicitly in your input script by including their suffix, or you can use the "-suffix command-line switch"_Section_start.html#start_6 when you invoke LAMMPS, or you can use the "suffix"_suffix.html command in your input script. See "Section_accelerate"_Section_accelerate.html of the manual for more instructions on how to use the accelerated styles effectively. [Restrictions:] This dihedral style can only be used if LAMMPS was built with the USER-MISC package. See the "Making LAMMPS"_Section_start.html#2_3 section for more info on packages. [Related commands:] "dihedral_coeff"_dihedral_coeff.html [Default:] none