Loading doc/compute_centro_atom.html +4 −4 Original line number Diff line number Diff line Loading @@ -39,10 +39,10 @@ in the specified compute group. </P> <CENTER><IMG SRC = "Eqs/centro_symmetry.jpg"> </CENTER> <P>where the 12 nearest neighbors are found and Ri and Ri+6 are the vectors from the central atom to the opposite pair of nearest neighbors. Atoms not in the group are included in the 12 neighbors used in this calculation. <P>where the 12 nearest neighbors are found (for fcc lattices) and Ri and Ri+6 are the vectors from the central atom to the opposite pair of nearest neighbors. Atoms not in the group are included in the 12 neighbors used in this calculation. </P> <P>The neighbor list needed to compute this quantity is constructed each time the calculation is performed (i.e. each time a snapshot of atoms Loading doc/compute_centro_atom.txt +4 −4 Original line number Diff line number Diff line Loading @@ -36,10 +36,10 @@ This parameter is computed using the following formula from :c,image(Eqs/centro_symmetry.jpg) where the 12 nearest neighbors are found and Ri and Ri+6 are the vectors from the central atom to the opposite pair of nearest neighbors. Atoms not in the group are included in the 12 neighbors used in this calculation. where the 12 nearest neighbors are found (for fcc lattices) and Ri and Ri+6 are the vectors from the central atom to the opposite pair of nearest neighbors. Atoms not in the group are included in the 12 neighbors used in this calculation. The neighbor list needed to compute this quantity is constructed each time the calculation is performed (i.e. each time a snapshot of atoms Loading doc/compute_temp_asphere.html +4 −0 Original line number Diff line number Diff line Loading @@ -85,6 +85,10 @@ computed correctly. If needed, the subtracted degrees-of-freedom can be altered using the <I>extra</I> option of the <A HREF = "compute_modify.html">compute_modify</A> command. </P> <P>See <A HREF = "Section_howto.html#4_16">this howto section</A> of the manual for a discussion of different ways to compute temperature and perform thermostatting. </P> <P><B>Output info:</B> </P> <P>The scalar value calculated by this compute is "intensive", meaning it Loading doc/compute_temp_asphere.txt +4 −0 Original line number Diff line number Diff line Loading @@ -82,6 +82,10 @@ computed correctly. If needed, the subtracted degrees-of-freedom can be altered using the {extra} option of the "compute_modify"_compute_modify.html command. See "this howto section"_Section_howto.html#4_16 of the manual for a discussion of different ways to compute temperature and perform thermostatting. [Output info:] The scalar value calculated by this compute is "intensive", meaning it Loading Loading
doc/compute_centro_atom.html +4 −4 Original line number Diff line number Diff line Loading @@ -39,10 +39,10 @@ in the specified compute group. </P> <CENTER><IMG SRC = "Eqs/centro_symmetry.jpg"> </CENTER> <P>where the 12 nearest neighbors are found and Ri and Ri+6 are the vectors from the central atom to the opposite pair of nearest neighbors. Atoms not in the group are included in the 12 neighbors used in this calculation. <P>where the 12 nearest neighbors are found (for fcc lattices) and Ri and Ri+6 are the vectors from the central atom to the opposite pair of nearest neighbors. Atoms not in the group are included in the 12 neighbors used in this calculation. </P> <P>The neighbor list needed to compute this quantity is constructed each time the calculation is performed (i.e. each time a snapshot of atoms Loading
doc/compute_centro_atom.txt +4 −4 Original line number Diff line number Diff line Loading @@ -36,10 +36,10 @@ This parameter is computed using the following formula from :c,image(Eqs/centro_symmetry.jpg) where the 12 nearest neighbors are found and Ri and Ri+6 are the vectors from the central atom to the opposite pair of nearest neighbors. Atoms not in the group are included in the 12 neighbors used in this calculation. where the 12 nearest neighbors are found (for fcc lattices) and Ri and Ri+6 are the vectors from the central atom to the opposite pair of nearest neighbors. Atoms not in the group are included in the 12 neighbors used in this calculation. The neighbor list needed to compute this quantity is constructed each time the calculation is performed (i.e. each time a snapshot of atoms Loading
doc/compute_temp_asphere.html +4 −0 Original line number Diff line number Diff line Loading @@ -85,6 +85,10 @@ computed correctly. If needed, the subtracted degrees-of-freedom can be altered using the <I>extra</I> option of the <A HREF = "compute_modify.html">compute_modify</A> command. </P> <P>See <A HREF = "Section_howto.html#4_16">this howto section</A> of the manual for a discussion of different ways to compute temperature and perform thermostatting. </P> <P><B>Output info:</B> </P> <P>The scalar value calculated by this compute is "intensive", meaning it Loading
doc/compute_temp_asphere.txt +4 −0 Original line number Diff line number Diff line Loading @@ -82,6 +82,10 @@ computed correctly. If needed, the subtracted degrees-of-freedom can be altered using the {extra} option of the "compute_modify"_compute_modify.html command. See "this howto section"_Section_howto.html#4_16 of the manual for a discussion of different ways to compute temperature and perform thermostatting. [Output info:] The scalar value calculated by this compute is "intensive", meaning it Loading
