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Merge branch 'develop' of github.com:lammps/lammps into big_dump_sort

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Stan Gerald Moore
2021-12-21 12:58:24 -07:00
parent 4be0e0a4e5 192aa7fedb
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doc/lammps.1
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.TH LAMMPS "1" "27 October 2021" "2021-10-27"
.TH LAMMPS "1" "14 December 2021" "2021-12-14"
.SH NAME
.B LAMMPS
\- Molecular Dynamics Simulator.

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doc/src/angle_class2.rst
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@ -64,34 +64,44 @@ These are the 4 coefficients for the :math:`E_a` formula:
radians internally; hence the various :math:`K` are effectively energy
per radian\^2 or radian\^3 or radian\^4.
For the :math:`E_{bb}` formula, each line in a :doc:`angle_coeff <angle_coeff>`
command in the input script lists 4 coefficients, the first of which
is "bb" to indicate they are BondBond coefficients. In a data file,
these coefficients should be listed under a "BondBond Coeffs" heading
and you must leave out the "bb", i.e. only list 3 coefficients after
the angle type.
For the :math:`E_{bb}` formula, each line in a :doc:`angle_coeff
<angle_coeff>` command in the input script lists 4 coefficients, the
first of which is "bb" to indicate they are BondBond coefficients. In
a data file, these coefficients should be listed under a "BondBond
Coeffs" heading and you must leave out the "bb", i.e. only list 3
coefficients after the angle type.
* bb
* :math:`M` (energy/distance\^2)
* :math:`r_1` (distance)
* :math:`r_2` (distance)
For the :math:`E_{ba}` formula, each line in a :doc:`angle_coeff <angle_coeff>`
command in the input script lists 5 coefficients, the first of which
is "ba" to indicate they are BondAngle coefficients. In a data file,
these coefficients should be listed under a "BondAngle Coeffs" heading
and you must leave out the "ba", i.e. only list 4 coefficients after
the angle type.
For the :math:`E_{ba}` formula, each line in a :doc:`angle_coeff
<angle_coeff>` command in the input script lists 5 coefficients, the
first of which is "ba" to indicate they are BondAngle coefficients.
In a data file, these coefficients should be listed under a "BondAngle
Coeffs" heading and you must leave out the "ba", i.e. only list 4
coefficients after the angle type.
* ba
* :math:`N_1` (energy/distance\^2)
* :math:`N_2` (energy/distance\^2)
* :math:`N_1` (energy/distance)
* :math:`N_2` (energy/distance)
* :math:`r_1` (distance)
* :math:`r_2` (distance)
The :math:`\theta_0` value in the :math:`E_{ba}` formula is not specified,
since it is the same value from the :math:`E_a` formula.
.. note::
It is important that the order of the I,J,K atoms in each angle
listed in the Angles section of the data file read by the
:doc:`read_data <read_data>` command be consistent with the order
of the :math:`r_1` and :math:`r_2` BondBond and BondAngle
coefficients. This is because the terms in the formulas for
:math:`E_{bb}` and :math:`E_{ba}` will use the I,J atoms to compute
:math:`r_{ij}` and the J,K atoms to compute :math:`r_{jk}`.
----------
.. include:: accel_styles.rst