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correct attribution of angle style cosine/squared with DREIDING

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Axel Kohlmeyer
2021-03-22 11:28:22 -04:00
parent b8f6063578
commit e8c8ceaf81
3 changed files with 15 additions and 7 deletions
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1
doc/src/Howto_bioFF.rst
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@ -91,6 +91,7 @@ documentation for the formula it computes.
* :doc:`bond_style <bond_harmonic>` harmonic
* :doc:`bond_style <bond_morse>` morse
* :doc:`angle_style <angle_cosine_squared>` cosine/squared
* :doc:`angle_style <angle_harmonic>` harmonic
* :doc:`angle_style <angle_cosine>` cosine
* :doc:`angle_style <angle_cosine_periodic>` cosine/periodic

7
doc/src/angle_cosine_periodic.rst
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@ -24,9 +24,8 @@ Examples
Description
"""""""""""
The *cosine/periodic* angle style uses the following potential, which
is commonly used in the :doc:`DREIDING <Howto_bioFF>` force field,
particularly for organometallic systems where :math:`n` = 4 might be used
The *cosine/periodic* angle style uses the following potential, which may be
particularly used for organometallic systems where :math:`n` = 4 might be used
for an octahedral complex and :math:`n` = 3 might be used for a trigonal
center:
@ -36,8 +35,6 @@ center:
where :math:`C`, :math:`B` and :math:`n` are coefficients defined for each angle type.
See :ref:`(Mayo) <cosine-Mayo>` for a description of the DREIDING force field
The following coefficients must be defined for each angle type via the
:doc:`angle_coeff <angle_coeff>` command as in the example above, or in
the data file or restart files read by the :doc:`read_data <read_data>`

14
doc/src/angle_cosine_squared.rst
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@ -30,8 +30,11 @@ The *cosine/squared* angle style uses the potential
E = K [\cos(\theta) - \cos(\theta_0)]^2
where :math:`\theta_0` is the equilibrium value of the angle, and :math:`K` is a
prefactor. Note that the usual 1/2 factor is included in :math:`K`.
, which is commonly used in the :doc:`DREIDING <Howto_bioFF>` force field,
where :math:`\theta_0` is the equilibrium value of the angle, and :math:`K`
is a prefactor. Note that the usual 1/2 factor is included in :math:`K`.
See :ref:`(Mayo) <cosine-Mayo>` for a description of the DREIDING force field.
The following coefficients must be defined for each angle type via the
:doc:`angle_coeff <angle_coeff>` command as in the example above, or in
@ -66,3 +69,10 @@ Default
"""""""
none
----------
.. _cosine-Mayo:
**(Mayo)** Mayo, Olfason, Goddard III, J Phys Chem, 94, 8897-8909
(1990).