Loading doc/compute_temp_asphere.html +20 −17 Original line number Diff line number Diff line Loading @@ -32,23 +32,26 @@ translational and rotational kinetic energy. This differs from the usual <A HREF = "compute_temp.html">compute temp</A> command, which assumes point particles with only translational kinetic energy. </P> <P>For 3d aspherical particles, each has 3, 5, or 6 degrees of freedom (3 translational, remainder rotational), depending on whether the particle is spherical, uniaxial, or biaxial. This is determined by the <A HREF = "shape.html">shape</A> command. Uniaxial means two of its three shape parameters are equal. Biaxial means all 3 shape parameters are different. </P> <P>For 2d aspherical particles, each has 3 or 4 degrees of freedom (3 translational, remainder rotational), depending on whether the particle is spherical, or biaxial. Biaxial means the x,y shape parameters are unequal. </P> <P>IMPORTANT NOTE: These degrees of freedom assume that the interaction potential between degenerate aspherical particles does not impart rotational motion to the extra degrees of freedom. E.g. the <A HREF = "pair_gayberne.html">GayBerne pair potential</A> does not impart torque to spherical particles, so they do not rotate. <P>For 3d aspherical particles, each has 6 degrees of freedom (3 translational, 3 rotational). For 2d aspherical particles, each has 3 degrees of freedom (2 translational, 1 rotational). </P> <P>IMPORTANT NOTE: This choice for degrees of freedom (dof) makes the assumption that all aspherical particles in your model will freely rotate, sampling all their rotational dof. It is possible to use a combination of interaction potentials and fixes that induce no torque or otherwise constrain some of all of your particles so that this is not the case. Then there are less dof and you should use the <A HREF = "compute_modify.html">compute_modify extra</A> command to adjust the dof accordingly. </P> <P>For example, an aspherical particle with all three of its <A HREF = "shape.html">shape</A> parameters the same is a sphere. If it does not rotate, then it should have 3 dof instead of 6 in 3d (or 2 instead of 3 in 2d). A uniaxial aspherical particle has two of its three shape parameters the same. If it does not rotate around the axis perpendicular to its circular cross section, then it should have 5 dof instead of 6 in 3d. </P> <P>The translational kinetic energy is computed the same as is described by the <A HREF = "compute_temp.html">compute temp</A> command. The rotational Loading doc/compute_temp_asphere.txt +20 −17 Original line number Diff line number Diff line Loading @@ -29,23 +29,26 @@ translational and rotational kinetic energy. This differs from the usual "compute temp"_compute_temp.html command, which assumes point particles with only translational kinetic energy. For 3d aspherical particles, each has 3, 5, or 6 degrees of freedom (3 translational, remainder rotational), depending on whether the particle is spherical, uniaxial, or biaxial. This is determined by the "shape"_shape.html command. Uniaxial means two of its three shape parameters are equal. Biaxial means all 3 shape parameters are different. For 2d aspherical particles, each has 3 or 4 degrees of freedom (3 translational, remainder rotational), depending on whether the particle is spherical, or biaxial. Biaxial means the x,y shape parameters are unequal. IMPORTANT NOTE: These degrees of freedom assume that the interaction potential between degenerate aspherical particles does not impart rotational motion to the extra degrees of freedom. E.g. the "GayBerne pair potential"_pair_gayberne.html does not impart torque to spherical particles, so they do not rotate. For 3d aspherical particles, each has 6 degrees of freedom (3 translational, 3 rotational). For 2d aspherical particles, each has 3 degrees of freedom (2 translational, 1 rotational). IMPORTANT NOTE: This choice for degrees of freedom (dof) makes the assumption that all aspherical particles in your model will freely rotate, sampling all their rotational dof. It is possible to use a combination of interaction potentials and fixes that induce no torque or otherwise constrain some of all of your particles so that this is not the case. Then there are less dof and you should use the "compute_modify extra"_compute_modify.html command to adjust the dof accordingly. For example, an aspherical particle with all three of its "shape"_shape.html parameters the same is a sphere. If it does not rotate, then it should have 3 dof instead of 6 in 3d (or 2 instead of 3 in 2d). A uniaxial aspherical particle has two of its three shape parameters the same. If it does not rotate around the axis perpendicular to its circular cross section, then it should have 5 dof instead of 6 in 3d. The translational kinetic energy is computed the same as is described by the "compute temp"_compute_temp.html command. The rotational Loading doc/compute_temp_sphere.html +9 −0 Original line number Diff line number Diff line Loading @@ -36,6 +36,15 @@ particles with only translational kinetic energy. translational, 3 rotational). For 2d spherical particles, each has 3 degrees of freedom (2 translational, 1 rotational). </P> <P>IMPORTANT NOTE: This choice for degrees of freedom (dof) makes the assumption that all spherical particles in your model will freely rotate, sampling all their rotational dof. It is possible to use a combination of interaction potentials and fixes that induce no torque or otherwise constrain some of all of your particles so that this is not the case. Then there are less dof and you should use the <A HREF = "compute_modify.html">compute_modify extra</A> command to adjust the dof accordingly. </P> <P>The translational kinetic energy is computed the same as is described by the <A HREF = "compute_temp.html">compute temp</A> command. The rotational kinetic energy is computed as 1/2 I w^2, where I is the moment of Loading doc/compute_temp_sphere.txt +9 −0 Original line number Diff line number Diff line Loading @@ -33,6 +33,15 @@ For 3d spherical particles, each has 6 degrees of freedom (3 translational, 3 rotational). For 2d spherical particles, each has 3 degrees of freedom (2 translational, 1 rotational). IMPORTANT NOTE: This choice for degrees of freedom (dof) makes the assumption that all spherical particles in your model will freely rotate, sampling all their rotational dof. It is possible to use a combination of interaction potentials and fixes that induce no torque or otherwise constrain some of all of your particles so that this is not the case. Then there are less dof and you should use the "compute_modify extra"_compute_modify.html command to adjust the dof accordingly. The translational kinetic energy is computed the same as is described by the "compute temp"_compute_temp.html command. The rotational kinetic energy is computed as 1/2 I w^2, where I is the moment of Loading Loading
doc/compute_temp_asphere.html +20 −17 Original line number Diff line number Diff line Loading @@ -32,23 +32,26 @@ translational and rotational kinetic energy. This differs from the usual <A HREF = "compute_temp.html">compute temp</A> command, which assumes point particles with only translational kinetic energy. </P> <P>For 3d aspherical particles, each has 3, 5, or 6 degrees of freedom (3 translational, remainder rotational), depending on whether the particle is spherical, uniaxial, or biaxial. This is determined by the <A HREF = "shape.html">shape</A> command. Uniaxial means two of its three shape parameters are equal. Biaxial means all 3 shape parameters are different. </P> <P>For 2d aspherical particles, each has 3 or 4 degrees of freedom (3 translational, remainder rotational), depending on whether the particle is spherical, or biaxial. Biaxial means the x,y shape parameters are unequal. </P> <P>IMPORTANT NOTE: These degrees of freedom assume that the interaction potential between degenerate aspherical particles does not impart rotational motion to the extra degrees of freedom. E.g. the <A HREF = "pair_gayberne.html">GayBerne pair potential</A> does not impart torque to spherical particles, so they do not rotate. <P>For 3d aspherical particles, each has 6 degrees of freedom (3 translational, 3 rotational). For 2d aspherical particles, each has 3 degrees of freedom (2 translational, 1 rotational). </P> <P>IMPORTANT NOTE: This choice for degrees of freedom (dof) makes the assumption that all aspherical particles in your model will freely rotate, sampling all their rotational dof. It is possible to use a combination of interaction potentials and fixes that induce no torque or otherwise constrain some of all of your particles so that this is not the case. Then there are less dof and you should use the <A HREF = "compute_modify.html">compute_modify extra</A> command to adjust the dof accordingly. </P> <P>For example, an aspherical particle with all three of its <A HREF = "shape.html">shape</A> parameters the same is a sphere. If it does not rotate, then it should have 3 dof instead of 6 in 3d (or 2 instead of 3 in 2d). A uniaxial aspherical particle has two of its three shape parameters the same. If it does not rotate around the axis perpendicular to its circular cross section, then it should have 5 dof instead of 6 in 3d. </P> <P>The translational kinetic energy is computed the same as is described by the <A HREF = "compute_temp.html">compute temp</A> command. The rotational Loading
doc/compute_temp_asphere.txt +20 −17 Original line number Diff line number Diff line Loading @@ -29,23 +29,26 @@ translational and rotational kinetic energy. This differs from the usual "compute temp"_compute_temp.html command, which assumes point particles with only translational kinetic energy. For 3d aspherical particles, each has 3, 5, or 6 degrees of freedom (3 translational, remainder rotational), depending on whether the particle is spherical, uniaxial, or biaxial. This is determined by the "shape"_shape.html command. Uniaxial means two of its three shape parameters are equal. Biaxial means all 3 shape parameters are different. For 2d aspherical particles, each has 3 or 4 degrees of freedom (3 translational, remainder rotational), depending on whether the particle is spherical, or biaxial. Biaxial means the x,y shape parameters are unequal. IMPORTANT NOTE: These degrees of freedom assume that the interaction potential between degenerate aspherical particles does not impart rotational motion to the extra degrees of freedom. E.g. the "GayBerne pair potential"_pair_gayberne.html does not impart torque to spherical particles, so they do not rotate. For 3d aspherical particles, each has 6 degrees of freedom (3 translational, 3 rotational). For 2d aspherical particles, each has 3 degrees of freedom (2 translational, 1 rotational). IMPORTANT NOTE: This choice for degrees of freedom (dof) makes the assumption that all aspherical particles in your model will freely rotate, sampling all their rotational dof. It is possible to use a combination of interaction potentials and fixes that induce no torque or otherwise constrain some of all of your particles so that this is not the case. Then there are less dof and you should use the "compute_modify extra"_compute_modify.html command to adjust the dof accordingly. For example, an aspherical particle with all three of its "shape"_shape.html parameters the same is a sphere. If it does not rotate, then it should have 3 dof instead of 6 in 3d (or 2 instead of 3 in 2d). A uniaxial aspherical particle has two of its three shape parameters the same. If it does not rotate around the axis perpendicular to its circular cross section, then it should have 5 dof instead of 6 in 3d. The translational kinetic energy is computed the same as is described by the "compute temp"_compute_temp.html command. The rotational Loading
doc/compute_temp_sphere.html +9 −0 Original line number Diff line number Diff line Loading @@ -36,6 +36,15 @@ particles with only translational kinetic energy. translational, 3 rotational). For 2d spherical particles, each has 3 degrees of freedom (2 translational, 1 rotational). </P> <P>IMPORTANT NOTE: This choice for degrees of freedom (dof) makes the assumption that all spherical particles in your model will freely rotate, sampling all their rotational dof. It is possible to use a combination of interaction potentials and fixes that induce no torque or otherwise constrain some of all of your particles so that this is not the case. Then there are less dof and you should use the <A HREF = "compute_modify.html">compute_modify extra</A> command to adjust the dof accordingly. </P> <P>The translational kinetic energy is computed the same as is described by the <A HREF = "compute_temp.html">compute temp</A> command. The rotational kinetic energy is computed as 1/2 I w^2, where I is the moment of Loading
doc/compute_temp_sphere.txt +9 −0 Original line number Diff line number Diff line Loading @@ -33,6 +33,15 @@ For 3d spherical particles, each has 6 degrees of freedom (3 translational, 3 rotational). For 2d spherical particles, each has 3 degrees of freedom (2 translational, 1 rotational). IMPORTANT NOTE: This choice for degrees of freedom (dof) makes the assumption that all spherical particles in your model will freely rotate, sampling all their rotational dof. It is possible to use a combination of interaction potentials and fixes that induce no torque or otherwise constrain some of all of your particles so that this is not the case. Then there are less dof and you should use the "compute_modify extra"_compute_modify.html command to adjust the dof accordingly. The translational kinetic energy is computed the same as is described by the "compute temp"_compute_temp.html command. The rotational kinetic energy is computed as 1/2 I w^2, where I is the moment of Loading
