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+

bond_write command

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Syntax

+
bond_write btype N inner outer file keyword itype jtype
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    +
  • btype = bond types
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  • N = # of values
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  • inner,outer = inner and outer bond length (distance units)
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  • file = name of file to write values to
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  • keyword = section name in file for this set of tabulated values
    • +
  • itype,jtype = 2 atom types (optional)
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  • +
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Examples

+
bond_write 1 500 0.5 3.5 table.txt Harmonic_1
+bond_write 3 1000 0.1 6.0 table.txt Morse
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Description

+

Write energy and force values to a file as a function of distance for +the currently defined bond potential. This is useful for plotting the +potential function or otherwise debugging its values. If the file +already exists, the table of values is appended to the end of the file +to allow multiple tables of energy and force to be included in one +file.

+

The energy and force values are computed at distances from inner to +outer for 2 interacting atoms forming a bond of type btype, using the +appropriate bond_coeff coefficients. N evenly spaced +distances are used.

+

For example, for N = 7, inner = 1.0, and outer = 4.0, +values are computed at r = 1.0, 1.5, 2.0, 2.5, 3.0, 3.5, 4.0.

+

The file is written in the format used as input for the +bond_style table option with keyword as the +section name. Each line written to the file lists an index number +(1-N), a distance (in distance units), an energy (in energy units), +and a force (in force units).

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Restrictions

+

All force field coefficients for bond and other kinds of interactions +must be set before this command can be invoked.

+

Due to how the bond force is computed, an inner value > 0.0 must +be specified even if the potential has a finite value at r = 0.0.

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