Loading cmake/CMakeLists.txt +1 −1 Original line number Diff line number Diff line Loading @@ -53,7 +53,7 @@ include(CheckCCompilerFlag) include(CheckIncludeFileCXX) if(${CMAKE_CXX_COMPILER_ID} STREQUAL "Intel") set (CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} -restrict") set (CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} -restrict -std=c++11") endif() option(DISABLE_CXX11_REQUIREMENT "Disable check that requires C++11 for compiling LAMMPS" OFF) Loading doc/src/Eqs/fix_bond_react.jpg 0 → 100644 +2.37 KiB Loading image diff... doc/src/Eqs/fix_bond_react.tex 0 → 100644 +9 −0 Original line number Diff line number Diff line \documentstyle[12pt]{article} \pagestyle{empty} \begin{document} \begin{eqnarray*} k = AT^{n}e^{\frac{-E_{a}}{k_{B}T}} \end{eqnarray*} \end{document} doc/src/PDF/pair_gayberne_extra.pdf +43.4 KiB (97.5 KiB) File changed.No diff preview for this file type. View original file View changed file doc/src/PDF/pair_gayberne_extra.tex +4 −4 Original line number Diff line number Diff line Loading @@ -48,8 +48,8 @@ $$ \mathbf{G}_{12} = \mathbf{A}_1^T \mathbf{S}_1^2 \mathbf{A}_1 + \mathbf{G}_2. $$ Let the relative energy matrices $\mathbf{E}_i = \mbox{diag} (\epsilon_{ia}, \epsilon_{ib}, \epsilon_{ic})$ be given by the relative well depths (dimensionless energy scales (\epsilon_{ia}^{-1/\mu}, \epsilon_{ib}^{-1/\mu}, \epsilon_{ic}^{-1/\mu})$ be given by the relative well depths (dimensionless energy scales inversely proportional to the well-depths of the respective orthogonal configurations of the interacting molecules). The $\chi$ orientation-dependent energy based on the user-specified Loading @@ -62,8 +62,8 @@ $$ \hat{\mathbf{r}}_{12} = { \mathbf{r}_{12} } / |\mathbf{r}_{12}|, $$ and $$ \mathbf{B}_{12} = \mathbf{A}_1^T \mathbf{E}_1^2 \mathbf{A}_1 + \mathbf{A}_2^T \mathbf{E}_2^2 \mathbf{A}_2 = \mathbf{B}_1 + $$ \mathbf{B}_{12} = \mathbf{A}_1^T \mathbf{E}_1 \mathbf{A}_1 + \mathbf{A}_2^T \mathbf{E}_2 \mathbf{A}_2 = \mathbf{B}_1 + \mathbf{B}_2. $$ Here, we use the distance of closest approach approximation given by the Loading Loading
cmake/CMakeLists.txt +1 −1 Original line number Diff line number Diff line Loading @@ -53,7 +53,7 @@ include(CheckCCompilerFlag) include(CheckIncludeFileCXX) if(${CMAKE_CXX_COMPILER_ID} STREQUAL "Intel") set (CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} -restrict") set (CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} -restrict -std=c++11") endif() option(DISABLE_CXX11_REQUIREMENT "Disable check that requires C++11 for compiling LAMMPS" OFF) Loading
doc/src/Eqs/fix_bond_react.tex 0 → 100644 +9 −0 Original line number Diff line number Diff line \documentstyle[12pt]{article} \pagestyle{empty} \begin{document} \begin{eqnarray*} k = AT^{n}e^{\frac{-E_{a}}{k_{B}T}} \end{eqnarray*} \end{document}
doc/src/PDF/pair_gayberne_extra.pdf +43.4 KiB (97.5 KiB) File changed.No diff preview for this file type. View original file View changed file
doc/src/PDF/pair_gayberne_extra.tex +4 −4 Original line number Diff line number Diff line Loading @@ -48,8 +48,8 @@ $$ \mathbf{G}_{12} = \mathbf{A}_1^T \mathbf{S}_1^2 \mathbf{A}_1 + \mathbf{G}_2. $$ Let the relative energy matrices $\mathbf{E}_i = \mbox{diag} (\epsilon_{ia}, \epsilon_{ib}, \epsilon_{ic})$ be given by the relative well depths (dimensionless energy scales (\epsilon_{ia}^{-1/\mu}, \epsilon_{ib}^{-1/\mu}, \epsilon_{ic}^{-1/\mu})$ be given by the relative well depths (dimensionless energy scales inversely proportional to the well-depths of the respective orthogonal configurations of the interacting molecules). The $\chi$ orientation-dependent energy based on the user-specified Loading @@ -62,8 +62,8 @@ $$ \hat{\mathbf{r}}_{12} = { \mathbf{r}_{12} } / |\mathbf{r}_{12}|, $$ and $$ \mathbf{B}_{12} = \mathbf{A}_1^T \mathbf{E}_1^2 \mathbf{A}_1 + \mathbf{A}_2^T \mathbf{E}_2^2 \mathbf{A}_2 = \mathbf{B}_1 + $$ \mathbf{B}_{12} = \mathbf{A}_1^T \mathbf{E}_1 \mathbf{A}_1 + \mathbf{A}_2^T \mathbf{E}_2 \mathbf{A}_2 = \mathbf{B}_1 + \mathbf{B}_2. $$ Here, we use the distance of closest approach approximation given by the Loading
