Loading doc/compute_ke_atom.html +5 −5 Original line number Diff line number Diff line Loading @@ -24,15 +24,15 @@ </PRE> <P><B>Description:</B> </P> <P>Define a computation that calculates the per-atom kinetic energy for each atom in a group. </P> <P>The value of the kinetic energy will be 0.0 for atoms not in the specified compute group. <P>Define a computation that calculates the per-atom translational kinetic energy for each atom in a group. </P> <P>The kinetic energy is simply 1/2 m v^2, where m is the mass and v is the velocity of each atom. </P> <P>The value of the kinetic energy will be 0.0 for atoms not in the specified compute group. </P> <P><B>Output info:</B> </P> <P>This compute calculates a scalar quantity for each atom, which can be Loading doc/compute_ke_atom.txt +5 −5 Original line number Diff line number Diff line Loading @@ -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 Loading doc/thermo_style.html +5 −2 Original line number Diff line number Diff line Loading @@ -161,9 +161,12 @@ change the attributes of this potential energy via the <P>The kinetic energy of the system <I>ke</I> is inferred from the temperature of the system with 1/2 Kb T of energy for each degree of freedom. Thus using different <A HREF = "compute.html">compute commands</A> for calculating Thus, using different <A HREF = "compute.html">compute commands</A> for calculating temperature, via the <A HREF = "thermo_modify.html">thermo_modify temp</A> 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). </P> <P>The potential energy of the system <I>pe</I> will include contributions from fixes if the <A HREF = "fix_modify.html">fix_modify thermo</A> option is set Loading doc/thermo_style.txt +5 −2 Original line number Diff line number Diff line Loading @@ -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 Loading Loading
doc/compute_ke_atom.html +5 −5 Original line number Diff line number Diff line Loading @@ -24,15 +24,15 @@ </PRE> <P><B>Description:</B> </P> <P>Define a computation that calculates the per-atom kinetic energy for each atom in a group. </P> <P>The value of the kinetic energy will be 0.0 for atoms not in the specified compute group. <P>Define a computation that calculates the per-atom translational kinetic energy for each atom in a group. </P> <P>The kinetic energy is simply 1/2 m v^2, where m is the mass and v is the velocity of each atom. </P> <P>The value of the kinetic energy will be 0.0 for atoms not in the specified compute group. </P> <P><B>Output info:</B> </P> <P>This compute calculates a scalar quantity for each atom, which can be Loading
doc/compute_ke_atom.txt +5 −5 Original line number Diff line number Diff line Loading @@ -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 Loading
doc/thermo_style.html +5 −2 Original line number Diff line number Diff line Loading @@ -161,9 +161,12 @@ change the attributes of this potential energy via the <P>The kinetic energy of the system <I>ke</I> is inferred from the temperature of the system with 1/2 Kb T of energy for each degree of freedom. Thus using different <A HREF = "compute.html">compute commands</A> for calculating Thus, using different <A HREF = "compute.html">compute commands</A> for calculating temperature, via the <A HREF = "thermo_modify.html">thermo_modify temp</A> 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). </P> <P>The potential energy of the system <I>pe</I> will include contributions from fixes if the <A HREF = "fix_modify.html">fix_modify thermo</A> option is set Loading
doc/thermo_style.txt +5 −2 Original line number Diff line number Diff line Loading @@ -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 Loading
