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Commit 75b3f34a authored by Ulf R. Pedersen's avatar Ulf R. Pedersen
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Update documentation

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doc/src/Eqs/fix_rhok.jpg

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...@@ -2,8 +2,10 @@ ...@@ -2,8 +2,10 @@
\begin{document} \begin{document}
$$ \begin{eqnarray*}
U_\text{bias} = \frac{k}{2}(|\rho_{k}| - a)^2 U &=& \frac{1}{2} K (|\rho_{\vec{k}}| - a)^2 \\
$$ \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} \end{document}
...@@ -11,22 +11,36 @@ fix rhok command :h3 ...@@ -11,22 +11,36 @@ fix rhok command :h3
fix ID group-ID rhok nx ny nz k a :pre fix ID group-ID rhok nx ny nz k a :pre
ID, group-ID are documented in "fix"_fix.html command ID, group-ID are documented in "fix"_fix.html command
nx,ny,nz = k-vektor of collective density field nx, ny, nz = k-vektor of collective density field
k = spring constant of bias potential K = spring constant of bias potential
a = anchor point of bias potential :ul a = anchor point of bias potential :ul
[Examples:] [Examples:]
fix bias all rhok 16 0 0 4.0 16.0 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:] [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) :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:] [Restrictions:]
...@@ -34,9 +48,14 @@ This fix is part of the MISC package. It is only enabled if LAMMPS ...@@ -34,9 +48,14 @@ This fix is part of the MISC package. It is only enabled if LAMMPS
was built with that package. See the "Making was built with that package. See the "Making
LAMMPS"_Section_start.html#start_3 section for more info. LAMMPS"_Section_start.html#start_3 section for more info.
[Related commands:]
"thermo_style"_thermo_style.html
[Default:] none [Default:] none
:line :line
:link(Pedersen) :link(Pedersen)
[(Pedersen)] Pedersen, J. Chem. Phys., 139, 104102 (2013). [(Pedersen)] Pedersen, J. Chem. Phys., 139, 104102 (2013).
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