diff --git a/doc/src/fix_dt_reset.txt b/doc/src/fix_dt_reset.txt index 7043b38ca7..1d46cea892 100644 --- a/doc/src/fix_dt_reset.txt +++ b/doc/src/fix_dt_reset.txt @@ -21,7 +21,7 @@ Xmax = maximum distance for an atom to move in one timestep (distance units) zero or more keyword/value pairs may be appended keyword = {emax} or {units} :ul {emax} value = Emax - Emax = maximum energy change for an atom in one timestep (energy units) + Emax = maximum kinetic energy change for an atom in one timestep (energy units) {units} value = {lattice} or {box} lattice = Xmax is defined in lattice units box = Xmax is defined in simulation box units :pre @@ -36,7 +36,7 @@ fix 5 all dt/reset 5 NULL 0.001 0.5 emax 30 units box :pre Reset the timestep size every N steps during a run, so that no atom moves further than Xmax, based on current atom velocities and forces, -and (optionally) no atom's energy changes more than Emax. +and (optionally) no atom's kinetic energy changes by more than Emax. This can be useful when starting from a configuration with overlapping atoms, where forces will be large. Or it can be useful when running an impact simulation where one or more high-energy atoms collide with @@ -53,8 +53,8 @@ would require the solution to a quartic equation, a cheaper estimate is generated. The estimate is conservative in that the atom's displacement is guaranteed not to exceed {Xmax}, though it may be smaller. Also, if the {Emax} value is given, for each atom, the -timestep is limited to a value that allows the atom's energy to change -by at most {Emax}. +timestep is limited to a value that allows the atom's kinetic energy +to change by at most {Emax}. Given this putative timestep for each atom, the minimum timestep value across all atoms is computed. Then the {Tmin} and {Tmax} bounds are @@ -93,4 +93,4 @@ minimization"_minimize.html. [Default:] -The option defaults is units = lattice, and no energy change limit. +The option defaults is units = lattice, and no kinetic energy change limit.