Update docs: bond_quartic
This commit is contained in:
Binary file not shown.
|
Before Width: | Height: | Size: 9.3 KiB |
@ -1,11 +0,0 @@
|
||||
\documentclass[12pt]{article}
|
||||
|
||||
\begin{document}
|
||||
|
||||
$$
|
||||
E = K (r - R_c)^ 2 (r - R_c - B_1) (r - R_c - B_2) + U_0 +
|
||||
4 \epsilon \left[ \left(\frac{\sigma}{r}\right)^{12} -
|
||||
\left(\frac{\sigma}{r}\right)^6 \right] + \epsilon
|
||||
$$
|
||||
|
||||
\end{document}
|
||||
@ -1,16 +1,16 @@
|
||||
.. index:: bond\_style quartic
|
||||
.. index:: bond_style quartic
|
||||
|
||||
bond\_style quartic command
|
||||
===========================
|
||||
bond_style quartic command
|
||||
==========================
|
||||
|
||||
bond\_style quartic/omp command
|
||||
===============================
|
||||
bond_style quartic/omp command
|
||||
==============================
|
||||
|
||||
Syntax
|
||||
""""""
|
||||
|
||||
|
||||
.. parsed-literal::
|
||||
.. code-block:: LAMMPS
|
||||
|
||||
bond_style quartic
|
||||
|
||||
@ -18,7 +18,7 @@ Examples
|
||||
""""""""
|
||||
|
||||
|
||||
.. parsed-literal::
|
||||
.. code-block:: LAMMPS
|
||||
|
||||
bond_style quartic
|
||||
bond_coeff 2 1200 -0.55 0.25 1.3 34.6878
|
||||
@ -28,11 +28,12 @@ Description
|
||||
|
||||
The *quartic* bond style uses the potential
|
||||
|
||||
.. image:: Eqs/bond_quartic.jpg
|
||||
:align: center
|
||||
.. math::
|
||||
|
||||
E = K (r - R_c)^ 2 (r - R_c - B_1) (r - R_c - B_2) + U_0 + 4 \epsilon \left[ \left(\frac{\sigma}{r}\right)^{12} - \left(\frac{\sigma}{r}\right)^6 \right] + \epsilon
|
||||
|
||||
to define a bond that can be broken as the simulation proceeds (e.g.
|
||||
due to a polymer being stretched). The sigma and epsilon used in the
|
||||
due to a polymer being stretched). The :math:`\sigma` and :math:`\epsilon` used in the
|
||||
LJ portion of the formula are both set equal to 1.0 by LAMMPS.
|
||||
|
||||
The following coefficients must be defined for each bond type via the
|
||||
@ -40,23 +41,31 @@ The following coefficients must be defined for each bond type via the
|
||||
the data file or restart files read by the :doc:`read\_data <read_data>`
|
||||
or :doc:`read\_restart <read_restart>` commands:
|
||||
|
||||
* K (energy/distance\^4)
|
||||
* B1 (distance)
|
||||
* B2 (distance)
|
||||
* Rc (distance)
|
||||
* U0 (energy)
|
||||
* :math:`K` (energy/distance\^4)
|
||||
* :math:`B_1` (distance)
|
||||
* :math:`B_2` (distance)
|
||||
* :math:`R_c` (distance)
|
||||
* :math:`U_0` (energy)
|
||||
|
||||
This potential was constructed to mimic the FENE bond potential for
|
||||
coarse-grained polymer chains. When monomers with sigma = epsilon =
|
||||
1.0 are used, the following choice of parameters gives a quartic
|
||||
potential that looks nearly like the FENE potential: K = 1200, B1 =
|
||||
-0.55, B2 = 0.25, Rc = 1.3, and U0 = 34.6878. Different parameters
|
||||
can be specified using the :doc:`bond\_coeff <bond_coeff>` command, but
|
||||
you will need to choose them carefully so they form a suitable bond
|
||||
potential.
|
||||
coarse-grained polymer chains. When monomers with :math:`\sigma = \epsilon = 1.0`
|
||||
are used, the following choice of parameters gives a quartic potential that
|
||||
looks nearly like the FENE potential:
|
||||
|
||||
Rc is the cutoff length at which the bond potential goes smoothly to a
|
||||
local maximum. If a bond length ever becomes > Rc, LAMMPS "breaks"
|
||||
.. math::
|
||||
|
||||
K &= 1200 \\
|
||||
B_1 &= -0.55 \\
|
||||
B_2 &= 0.25 \\
|
||||
R_c &= 1.3 \\
|
||||
U_0 &= 34.6878
|
||||
|
||||
Different parameters can be specified using the :doc:`bond_coeff <bond_coeff>`
|
||||
command, but you will need to choose them carefully so they form a suitable
|
||||
bond potential.
|
||||
|
||||
:math:`R_c` is the cutoff length at which the bond potential goes smoothly to a
|
||||
local maximum. If a bond length ever becomes :math:`> R_c`, LAMMPS "breaks"
|
||||
the bond, which means two things. First, the bond potential is turned
|
||||
off by setting its type to 0, and is no longer computed. Second, a
|
||||
pairwise interaction between the two atoms is turned on, since they
|
||||
@ -75,7 +84,7 @@ Note that when bonds are dumped to a file via the :doc:`dump local <dump>` comma
|
||||
status of broken bonds or permanently delete them, e.g.:
|
||||
|
||||
|
||||
.. parsed-literal::
|
||||
.. code-block:: LAMMPS
|
||||
|
||||
delete_bonds all stats
|
||||
delete_bonds all bond 0 remove
|
||||
@ -124,8 +133,3 @@ Related commands
|
||||
:doc:`bond\_coeff <bond_coeff>`, :doc:`delete\_bonds <delete_bonds>`
|
||||
|
||||
**Default:** none
|
||||
|
||||
|
||||
.. _lws: http://lammps.sandia.gov
|
||||
.. _ld: Manual.html
|
||||
.. _lc: Commands_all.html
|
||||
|
||||
Reference in New Issue
Block a user