diff --git a/doc/src/pair_reaxff.rst b/doc/src/pair_reaxff.rst index 03d53d1ff4..84403c15d1 100644 --- a/doc/src/pair_reaxff.rst +++ b/doc/src/pair_reaxff.rst @@ -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 ` or the -:doc:`fix qeq/shielded ` or :doc:`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 ` or :doc:`fix qeq/shielded ` +or :doc:`fix acks2/reaxff ` +or :doc:`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 ` or :doc:`fix qeq/shielded ` +or :doc:`fix acks2/reaxff ` +or :doc:`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 ` or -:doc:`fix qeq/shielded ` or :doc:`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 `, :doc:`fix qeq/reaxff `, -:doc:`fix acks2/reaxff `, :doc:`fix reaxff/bonds `, -:doc:`fix reaxff/species `, +:doc:`fix acks2/reaxff `, :doc:`fix qtpie/reaxff `, +:doc:`fix reaxff/bonds `, :doc:`fix reaxff/species `, :doc:`compute reaxff/atom ` Default