Loading doc/src/compute_gyration_shape.txt +9 −5 Original line number Diff line number Diff line Loading @@ -10,7 +10,7 @@ compute gyration/shape command :h3 [Syntax:] compute ID group-ID gyration compute-ID :pre compute ID group-ID gyration/shape compute-ID :pre ID, group-ID are documented in "compute"_compute.html command gyration/shape = style name of this compute command Loading @@ -24,14 +24,16 @@ compute 1 molecule gyration/shape pe :pre Define a computation that calculates the eigenvalues of the gyration tensor of a group of atoms and three shape parameters. The computation includes all effects due to atoms passing thru periodic boundaries. due to atoms passing through periodic boundaries. The three computed shape parameters are the asphericity, b, the acylindricity, c, and the relative shape anisotropy, k: :c,image(Eqs/compute_shape_parameters.jpg) where lx <= ly <= lz are the three eigenvalues of the gyration tensor. where lx <= ly <= lz are the three eigenvalues of the gyration tensor. A general description of these parameters is provided in "(Mattice)"_#Mattice while an application to polymer systems can be found in "(Theodorou)"_#Theodorou. The asphericity is always non-negative and zero only when the three principal moments are equal. This zero condition is met when the distribution of particles is spherically symmetric (hence the name asphericity) but also whenever the particle Loading Loading @@ -81,7 +83,9 @@ package"_Build_package.html doc page for more info. :line [(Theodorou)] Theodorou, Suter, Macromolecules, 18, 1206 (1985). :link(Mattice) [(Mattice)] Mattice, Suter, Conformational Theory of Large Molecules, Wiley, New York, 1994. :link(Theodorou) [(Theodorou)] Theodorou, Suter, Macromolecules, 18, 1206 (1985). doc/src/compute_gyration_shape_chunk.txt +9 −4 Original line number Diff line number Diff line Loading @@ -31,10 +31,11 @@ and the relative shape anisotropy, k: :c,image(Eqs/compute_shape_parameters.jpg) where lx <= ly <= lz are the three eigenvalues of the gyration tensor. The asphericity is always non-negative and zero only when the three principal moments are equal. This zero condition is met when the distribution of particles is spherically symmetric (hence the name asphericity) but also whenever the particle where lx <= ly <= lz are the three eigenvalues of the gyration tensor. A general description of these parameters is provided in "(Mattice)"_#Mattice while an application to polymer systems can be found in "(Theodorou)"_#Theodorou. The asphericity is always non-negative and zero only when the three principal moments are equal. This zero condition is met when the distribution of particles is spherically symmetric (hence the name asphericity) but also whenever the particle distribution is symmetric with respect to the three coordinate axes, e.g., when the particles are distributed uniformly on a cube, tetrahedron or other Platonic solid. The acylindricity is always non-negative and zero only when the two principal Loading Loading @@ -84,5 +85,9 @@ package"_Build_package.html doc page for more info. :line :link(Mattice) [(Mattice)] Mattice, Suter, Conformational Theory of Large Molecules, Wiley, New York, 1994. :link(Theodorou) [(Theodorou)] Theodorou, Suter, Macromolecules, 18, 1206 (1985). Loading
doc/src/compute_gyration_shape.txt +9 −5 Original line number Diff line number Diff line Loading @@ -10,7 +10,7 @@ compute gyration/shape command :h3 [Syntax:] compute ID group-ID gyration compute-ID :pre compute ID group-ID gyration/shape compute-ID :pre ID, group-ID are documented in "compute"_compute.html command gyration/shape = style name of this compute command Loading @@ -24,14 +24,16 @@ compute 1 molecule gyration/shape pe :pre Define a computation that calculates the eigenvalues of the gyration tensor of a group of atoms and three shape parameters. The computation includes all effects due to atoms passing thru periodic boundaries. due to atoms passing through periodic boundaries. The three computed shape parameters are the asphericity, b, the acylindricity, c, and the relative shape anisotropy, k: :c,image(Eqs/compute_shape_parameters.jpg) where lx <= ly <= lz are the three eigenvalues of the gyration tensor. where lx <= ly <= lz are the three eigenvalues of the gyration tensor. A general description of these parameters is provided in "(Mattice)"_#Mattice while an application to polymer systems can be found in "(Theodorou)"_#Theodorou. The asphericity is always non-negative and zero only when the three principal moments are equal. This zero condition is met when the distribution of particles is spherically symmetric (hence the name asphericity) but also whenever the particle Loading Loading @@ -81,7 +83,9 @@ package"_Build_package.html doc page for more info. :line [(Theodorou)] Theodorou, Suter, Macromolecules, 18, 1206 (1985). :link(Mattice) [(Mattice)] Mattice, Suter, Conformational Theory of Large Molecules, Wiley, New York, 1994. :link(Theodorou) [(Theodorou)] Theodorou, Suter, Macromolecules, 18, 1206 (1985).
doc/src/compute_gyration_shape_chunk.txt +9 −4 Original line number Diff line number Diff line Loading @@ -31,10 +31,11 @@ and the relative shape anisotropy, k: :c,image(Eqs/compute_shape_parameters.jpg) where lx <= ly <= lz are the three eigenvalues of the gyration tensor. The asphericity is always non-negative and zero only when the three principal moments are equal. This zero condition is met when the distribution of particles is spherically symmetric (hence the name asphericity) but also whenever the particle where lx <= ly <= lz are the three eigenvalues of the gyration tensor. A general description of these parameters is provided in "(Mattice)"_#Mattice while an application to polymer systems can be found in "(Theodorou)"_#Theodorou. The asphericity is always non-negative and zero only when the three principal moments are equal. This zero condition is met when the distribution of particles is spherically symmetric (hence the name asphericity) but also whenever the particle distribution is symmetric with respect to the three coordinate axes, e.g., when the particles are distributed uniformly on a cube, tetrahedron or other Platonic solid. The acylindricity is always non-negative and zero only when the two principal Loading Loading @@ -84,5 +85,9 @@ package"_Build_package.html doc page for more info. :line :link(Mattice) [(Mattice)] Mattice, Suter, Conformational Theory of Large Molecules, Wiley, New York, 1994. :link(Theodorou) [(Theodorou)] Theodorou, Suter, Macromolecules, 18, 1206 (1985).
