diff --git a/doc/compute_ke_atom.html b/doc/compute_ke_atom.html index 6abe1abb4a..8d09870276 100644 --- a/doc/compute_ke_atom.html +++ b/doc/compute_ke_atom.html @@ -24,15 +24,15 @@

Description:

-

Define a computation that calculates the per-atom kinetic energy for -each atom in a group. -

-

The value of the kinetic energy will be 0.0 for atoms not in the -specified compute group. +

Define a computation that calculates the per-atom translational +kinetic energy for each atom in a group.

The kinetic energy is simply 1/2 m v^2, where m is the mass and v is the velocity of each atom.

+

The value of the kinetic energy will be 0.0 for atoms not in the +specified compute group. +

Output info:

This compute calculates a scalar quantity for each atom, which can be diff --git a/doc/compute_ke_atom.txt b/doc/compute_ke_atom.txt index 5d8344678d..f8225dc060 100644 --- a/doc/compute_ke_atom.txt +++ b/doc/compute_ke_atom.txt @@ -21,15 +21,15 @@ compute 1 all ke/atom :pre [Description:] -Define a computation that calculates the per-atom kinetic energy for -each atom in a group. - -The value of the kinetic energy will be 0.0 for atoms not in the -specified compute group. +Define a computation that calculates the per-atom translational +kinetic energy for each atom in a group. The kinetic energy is simply 1/2 m v^2, where m is the mass and v is the velocity of each atom. +The value of the kinetic energy will be 0.0 for atoms not in the +specified compute group. + [Output info:] This compute calculates a scalar quantity for each atom, which can be diff --git a/doc/thermo_style.html b/doc/thermo_style.html index a6adc79fdc..98e0de83df 100644 --- a/doc/thermo_style.html +++ b/doc/thermo_style.html @@ -161,9 +161,12 @@ change the attributes of this potential energy via the

The kinetic energy of the system ke is inferred from the temperature of the system with 1/2 Kb T of energy for each degree of freedom. -Thus using different compute commands for calculating +Thus, using different compute commands for calculating temperature, via the thermo_modify temp command, -may yield different kinetic energies. +may yield different kinetic energies, since different temperature +compute can subtract out different non-thermal components of velocity +and/or include different degrees of freedom (translational, +rotational, etc).

The potential energy of the system pe will include contributions from fixes if the fix_modify thermo option is set diff --git a/doc/thermo_style.txt b/doc/thermo_style.txt index e1f6eadd3e..da1565618d 100644 --- a/doc/thermo_style.txt +++ b/doc/thermo_style.txt @@ -155,9 +155,12 @@ change the attributes of this potential energy via the The kinetic energy of the system {ke} is inferred from the temperature of the system with 1/2 Kb T of energy for each degree of freedom. -Thus using different "compute commands"_compute.html for calculating +Thus, using different "compute commands"_compute.html for calculating temperature, via the "thermo_modify temp"_thermo_modify.html command, -may yield different kinetic energies. +may yield different kinetic energies, since different temperature +compute can subtract out different non-thermal components of velocity +and/or include different degrees of freedom (translational, +rotational, etc). The potential energy of the system {pe} will include contributions from fixes if the "fix_modify thermo"_fix_modify.html option is set