From 3e5890065a5232ade99e915dab40495d7d6bf2d3 Mon Sep 17 00:00:00 2001
From: sjplimp
Restrictions:
-LAMMPS does not check, but the masses of all exchanged atom pairs -should be the same to use this fix in a way that conserves both -momentum and kinetic energy. Thus you should not need to thermostat -the system. If you do use a thermostat, you may want to apply it only -to the non-swapped dimensions (other than vdim). +
Swaps conserve both momentum and kinetic energy, even if the masses of +the swapped atoms are not equal. Thus you should not need to +thermostat the system. If you do use a thermostat, you may want to +apply it only to the non-swapped dimensions (other than vdim).
LAMMPS does not check, but you should not use this fix to swap the kinetic energy of atoms that are in constrained molecules, e.g. via diff --git a/doc/fix_thermal_conductivity.txt b/doc/fix_thermal_conductivity.txt index c4671523e9..ed2206a766 100644 --- a/doc/fix_thermal_conductivity.txt +++ b/doc/fix_thermal_conductivity.txt @@ -112,11 +112,10 @@ minimization"_minimize.html. [Restrictions:] -LAMMPS does not check, but the masses of all exchanged atom pairs -should be the same to use this fix in a way that conserves both -momentum and kinetic energy. Thus you should not need to thermostat -the system. If you do use a thermostat, you may want to apply it only -to the non-swapped dimensions (other than {vdim}). +Swaps conserve both momentum and kinetic energy, even if the masses of +the swapped atoms are not equal. Thus you should not need to +thermostat the system. If you do use a thermostat, you may want to +apply it only to the non-swapped dimensions (other than {vdim}). LAMMPS does not check, but you should not use this fix to swap the kinetic energy of atoms that are in constrained molecules, e.g. via diff --git a/doc/fix_viscosity.html b/doc/fix_viscosity.html index 8bd3775f69..a864ba390f 100644 --- a/doc/fix_viscosity.html +++ b/doc/fix_viscosity.html @@ -131,9 +131,9 @@ minimization.
Restrictions:
-If the masses of all exchange partners are the same, then swaps -conserve both momentum and kinetic energy. Thus you should not need -to thermostat the system. If you do use a thermostat, you may want to +
Swaps conserve both momentum and kinetic energy, even if the masses of +the swapped atoms are not equal. Thus you should not need to +thermostat the system. If you do use a thermostat, you may want to apply it only to the non-swapped dimensions (other than vdim).
LAMMPS does not check, but you should not use this fix to swap diff --git a/doc/fix_viscosity.txt b/doc/fix_viscosity.txt index 4ce3861015..f1cc3ccbf1 100644 --- a/doc/fix_viscosity.txt +++ b/doc/fix_viscosity.txt @@ -120,9 +120,9 @@ minimization"_minimize.html. [Restrictions:] -If the masses of all exchange partners are the same, then swaps -conserve both momentum and kinetic energy. Thus you should not need -to thermostat the system. If you do use a thermostat, you may want to +Swaps conserve both momentum and kinetic energy, even if the masses of +the swapped atoms are not equal. Thus you should not need to +thermostat the system. If you do use a thermostat, you may want to apply it only to the non-swapped dimensions (other than {vdim}). LAMMPS does not check, but you should not use this fix to swap