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Add fix qtpie/reaxff to pair_style reaxff docs

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Navraj Lalli
2024-11-08 10:26:47 +00:00
parent 1c48d201b4
commit 95899b53b8
1 changed files with 14 additions and 12 deletions
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doc/src/pair_reaxff.rst
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@ -20,7 +20,7 @@ Syntax
.. parsed-literal::
keyword = *checkqeq* or *lgvdw* or *safezone* or *mincap* or *minhbonds* or *tabulate* or *list/blocking*
*checkqeq* value = *yes* or *no* = whether or not to require qeq/reaxff or acks2/reaxff fix
*checkqeq* value = *yes* or *no* = whether or not to require one of fix qeq/reaxff, fix acks2/reaxff or fix qtpie/reaxff
*enobonds* value = *yes* or *no* = whether or not to tally energy of atoms with no bonds
*lgvdw* value = *yes* or *no* = whether or not to use a low gradient vdW correction
*safezone* = factor used for array allocation
@ -120,20 +120,22 @@ up that process.
The ReaxFF parameter files provided were created using a charge
equilibration (QEq) model for handling the electrostatic interactions.
Therefore, by default, LAMMPS requires that either the
:doc:`fix qeq/reaxff <fix_qeq_reaxff>` or the
:doc:`fix qeq/shielded <fix_qeq>` or :doc:`fix acks2/reaxff <fix_acks2_reaxff>`
command be used with
*pair_style reaxff* when simulating a ReaxFF model, to equilibrate
the charges each timestep.
Therefore, by default, LAMMPS requires that
:doc:`fix qeq/reaxff <fix_qeq_reaxff>` or :doc:`fix qeq/shielded <fix_qeq>`
or :doc:`fix acks2/reaxff <fix_acks2_reaxff>`
or :doc:`fix qtpie/reaxff <fix_qtpie_reaxff>`
is used with *pair_style reaxff* when simulating a ReaxFF model,
to equilibrate the charges at each timestep.
See the :doc:`fix qeq/reaxff <fix_qeq_reaxff>` or :doc:`fix qeq/shielded <fix_qeq>`
or :doc:`fix acks2/reaxff <fix_acks2_reaxff>`
or :doc:`fix qtpie/reaxff <fix_qtpie_reaxff>`
command documentation for more details.
Using the keyword *checkqeq* with the value *no* turns off the check
for the QEq fixes, allowing a simulation to be run without charge
equilibration. In this case, the static charges you assign to each
atom will be used for computing the electrostatic interactions in
the system. See the :doc:`fix qeq/reaxff <fix_qeq_reaxff>` or
:doc:`fix qeq/shielded <fix_qeq>` or :doc:`fix acks2/reaxff <fix_acks2_reaxff>`
command documentation for more details.
the system.
Using the optional keyword *lgvdw* with the value *yes* turns on the
low-gradient correction of ReaxFF for long-range London Dispersion,
@ -372,8 +374,8 @@ Related commands
""""""""""""""""
:doc:`pair_coeff <pair_coeff>`, :doc:`fix qeq/reaxff <fix_qeq_reaxff>`,
:doc:`fix acks2/reaxff <fix_acks2_reaxff>`, :doc:`fix reaxff/bonds <fix_reaxff_bonds>`,
:doc:`fix reaxff/species <fix_reaxff_species>`,
:doc:`fix acks2/reaxff <fix_acks2_reaxff>`, :doc:`fix qtpie/reaxff <fix_qtpie_reaxff>`,
:doc:`fix reaxff/bonds <fix_reaxff_bonds>`, :doc:`fix reaxff/species <fix_reaxff_species>`,
:doc:`compute reaxff/atom <compute_reaxff_atom>`
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