diff --git a/doc/pair_modify.html b/doc/pair_modify.html index a5aa4a2025..91dc591f5b 100644 --- a/doc/pair_modify.html +++ b/doc/pair_modify.html @@ -162,6 +162,14 @@ checking the rdf. The rdf is not exactly unity beyond the cutoff for each pair of interaction types, so the tail correction is necessarily an approximation. +

The tail corrections are computed at the beginning of each simulation +run. If the number of atoms changes during the run, e.g. due to atoms +leaving the simulation domain, or use of the fix gcmc +command, then the corrections are not updates to relect the changed +atom count. If this is a large effect in your simulation, you should +break the long run into several short runs, so that the correction +factors are re-computed multiple times. +

  • Thermophysical properties obtained from calculations with this option enabled will not be thermodynamically consistent with the truncated force-field that was used. In other words, atoms do not feel any LJ diff --git a/doc/pair_modify.txt b/doc/pair_modify.txt index af00c3a593..b2844fc938 100644 --- a/doc/pair_modify.txt +++ b/doc/pair_modify.txt @@ -156,6 +156,14 @@ checking the rdf. The rdf is not exactly unity beyond the cutoff for each pair of interaction types, so the tail correction is necessarily an approximation. :l +The tail corrections are computed at the beginning of each simulation +run. If the number of atoms changes during the run, e.g. due to atoms +leaving the simulation domain, or use of the "fix gcmc"_fix_gcmc.html +command, then the corrections are not updates to relect the changed +atom count. If this is a large effect in your simulation, you should +break the long run into several short runs, so that the correction +factors are re-computed multiple times. + Thermophysical properties obtained from calculations with this option enabled will not be thermodynamically consistent with the truncated force-field that was used. In other words, atoms do not feel any LJ