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type labels for hbond pair styles K value

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This commit is contained in:
Jacob Gissinger
2024-08-06 23:13:44 -04:00
parent de7fdf99a3
commit 288f0a672d
3 changed files with 30 additions and 24 deletions
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12
doc/src/pair_hbond_dreiding.rst
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@ -38,6 +38,9 @@ Examples
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
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
Description
"""""""""""
@ -144,7 +147,7 @@ in the examples above.
For the *hbond/dreiding/lj* style the list of coefficients is as
follows:
* K = hydrogen atom type = 1 to Ntypes
* K = hydrogen atom type = 1 to Ntypes, or type label
* donor flag = *i* or *j*
* :math:`\epsilon` (energy units)
* :math:`\sigma` (distance units)
@ -156,7 +159,7 @@ follows:
For the *hbond/dreiding/morse* style the list of coefficients is as
follows:
* K = hydrogen atom type = 1 to Ntypes
* K = hydrogen atom type = 1 to Ntypes, or type label
* donor flag = *i* or *j*
* :math:`D_0` (energy units)
* :math:`\alpha` (1/distance units)
@ -240,7 +243,10 @@ heading) the following commands could be included in an input script:
Restrictions
""""""""""""
none
This pair style can only be used if LAMMPS was built with the
MOLECULE package. See the :doc:`Build package <Build_package>` doc page
for more info.
Related commands
""""""""""""""""