diff --git a/doc/src/fix_reaxff_species.rst b/doc/src/fix_reaxff_species.rst index 11f0e7b7e7..dcb9cfa3bc 100644 --- a/doc/src/fix_reaxff_species.rst +++ b/doc/src/fix_reaxff_species.rst @@ -39,6 +39,9 @@ Syntax *masslimit* value = massmin massmax massmin = minimum molecular weight of species to delete massmax = maximum molecular weight of species to delete + *delete_rate_limit* value = Nlimit Nsteps + Nlimit = maximum number of deletions allowed to occur within interval + Nsteps = the interval (number of timesteps) over which to count deletions Examples """""""" @@ -140,7 +143,13 @@ When using the *masslimit* keyword, each line of the *filedel* file contains the timestep on which deletions occurs, followed by how many of each species are deleted (with quantities preceding chemical formulae). The *specieslist* and *masslimit* keywords cannot both be -used in the same *reaxff/species* fix. +used in the same *reaxff/species* fix. The *delete_rate_limit* +keyword can enforce an upper limit on the overall rate of molecule +deletion. The number of deletion occurrences is limited to Nlimit +within an interval of Nsteps timesteps. When using the +*delete_rate_limit* keyword, no deletions are permitted to occur +within the first Nsteps timesteps of the first run (after reading a +either a data or restart file). ----------