diff --git a/doc/src/Eqs/fix_rhok.jpg b/doc/src/Eqs/fix_rhok.jpg new file mode 100644 index 000000000..db8b4ba47 Binary files /dev/null and b/doc/src/Eqs/fix_rhok.jpg differ diff --git a/doc/src/Eqs/fix_rhok.tex b/doc/src/Eqs/fix_rhok.tex index 9989a434f..1496a0c73 100644 --- a/doc/src/Eqs/fix_rhok.tex +++ b/doc/src/Eqs/fix_rhok.tex @@ -1,9 +1,11 @@ \documentclass[12pt]{article} \begin{document} -$$ - U_\text{bias} = \frac{k}{2}(|\rho_{k}| - a)^2 -$$ +\begin{eqnarray*} + U &=& \frac{1}{2} K (|\rho_{\vec{k}}| - a)^2 \\ + \rho_{\vec{k}} &=& \sum_i^N \exp(-i\vec{k} \cdot \vec{r}_i )/\sqrt{N} \\ + \vec{k} &=& (2\pi n_x /L_x , 2\pi n_y /L_y , 2\pi n_z/L_z ) +\end{eqnarray*} \end{document} diff --git a/doc/src/fix_rhok.txt b/doc/src/fix_rhok.txt index e051b83a4..162d51e67 100644 --- a/doc/src/fix_rhok.txt +++ b/doc/src/fix_rhok.txt @@ -1,42 +1,61 @@ "LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c :link(lws,http://lammps.sandia.gov) :link(ld,Manual.html) :link(lc,Section_commands.html#comm) :line fix rhok command :h3 fix ID group-ID rhok nx ny nz k a :pre ID, group-ID are documented in "fix"_fix.html command -nx,ny,nz = k-vektor of collective density field -k = spring constant of bias potential +nx, ny, nz = k-vektor of collective density field +K = spring constant of bias potential a = anchor point of bias potential :ul [Examples:] fix bias all rhok 16 0 0 4.0 16.0 -fix bias Bs rhok 12 12 0 10.0 32.0 :pre +fix bias Bs rhok 12 12 0 10.0 24.0 :pre [Description:] -The fix applies an force to atoms +The fix applies an force to atoms given by the potential :c,image(Eqs/fix_rhok.jpg) -as described in "(Pedersen)"_#Pedersen. +as described in "(Pedersen)"_#Pedersen. +The energy and the value of the +collective density field can be written by including + +# output U_bias rho_k_RE rho_k_IM |rho_k| +thermo_style custom step temp pzz pe lz f_bias f_bias\[1\] f_bias\[2\] f_bias\[3\] :pre + +to the input script. + +This field that bias long-range order +can be used to study crystal-liquid interfaces, +and determine melting temperatures "(Pedersen)"_#Pedersen. +The folder {examples/pinning} of the source code +contains an example of using the interface pinning method +on the Lennard-Jones system. [Restrictions:] This fix is part of the MISC package. It is only enabled if LAMMPS was built with that package. See the "Making LAMMPS"_Section_start.html#start_3 section for more info. +[Related commands:] + +"thermo_style"_thermo_style.html + [Default:] none :line :link(Pedersen) [(Pedersen)] Pedersen, J. Chem. Phys., 139, 104102 (2013). +