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Merge branch 'doc-modified' into collected-small-changes

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Axel Kohlmeyer
2024-09-01 08:09:45 -04:00
parent 2e58e4c428 93d11c376d
commit f6f7122041
1 changed files with 8 additions and 9 deletions
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17
doc/src/pair_hbond_dreiding.rst
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@ -18,28 +18,27 @@ Syntax
.. code-block:: LAMMPS
pair_style style N inner_distance_cutoff outer_distance_cutoff angle_cutof
pair_style style N inner_distance_cutoff outer_distance_cutoff angle_cutoff
* style = *hbond/dreiding/lj* or *hbond/dreiding/morse*
* n = cosine angle periodicity
* N = power of angle cosine (integer)
* inner_distance_cutoff = global inner cutoff for Donor-Acceptor interactions (distance units)
* outer_distance_cutoff = global cutoff for Donor-Acceptor interactions (distance units)
* angle_cutoff = global angle cutoff for Acceptor-Hydrogen-Donor
* interactions (degrees)
* angle_cutoff = global angle cutoff for Acceptor-Hydrogen-Donor interactions (degrees)
Examples
""""""""
.. code-block:: LAMMPS
pair_style hybrid/overlay lj/cut 10.0 hbond/dreiding/lj 4 9.0 11.0 90
pair_style hybrid/overlay lj/cut 10.0 hbond/dreiding/lj 4 9.0 11.0 90.0
pair_coeff 1 2 hbond/dreiding/lj 3 i 9.5 2.75 4 9.0 11.0 90.0
pair_style hybrid/overlay lj/cut 10.0 hbond/dreiding/morse 2 9.0 11.0 90
pair_coeff 1 2 hbond/dreiding/morse 3 i 3.88 1.7241379 2.9 2 9 11 90
pair_style hybrid/overlay lj/cut 10.0 hbond/dreiding/morse 2 9.0 11.0 90.0
pair_coeff 1 2 hbond/dreiding/morse 3 i 3.88 1.7241379 2.9 2 9.0 11.0 90.0
labelmap atom 1 C 2 O 3 H
pair_coeff C O hbond/dreiding/morse H i 3.88 1.7241379 2.9 2 9 11 90
pair_coeff C O hbond/dreiding/morse H i 3.88 1.7241379 2.9 2 9.0 11.0 90.0
Description
"""""""""""
@ -65,7 +64,7 @@ force field, given by:
where :math:`r_{\rm in}` is the inner spline distance cutoff,
:math:`r_{\rm out}` is the outer distance cutoff, :math:`\theta_c` is
the angle cutoff, and *n* is the cosine periodicity.
the angle cutoff, and *n* is the power of angle cosine.
Here, *r* is the radial distance between the donor (D) and acceptor
(A) atoms and :math:`\theta` is the bond angle between the acceptor, the