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multiscale
lammps
Commits
75b3f34a
Commit
75b3f34a
authored
7 years ago
by
Ulf R. Pedersen
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Update documentation
parent
fe80c57b
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doc/src/Eqs/fix_rhok.jpg
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doc/src/Eqs/fix_rhok.jpg
doc/src/Eqs/fix_rhok.tex
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doc/src/Eqs/fix_rhok.tex
doc/src/fix_rhok.txt
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doc/src/fix_rhok.txt
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doc/src/Eqs/fix_rhok.jpg
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75b3f34a
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doc/src/Eqs/fix_rhok.tex
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75b3f34a
...
@@ -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}
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doc/src/fix_rhok.txt
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75b3f34a
...
@@ -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
3
2.0 :pre
fix bias Bs rhok 12 12 0 10.0 2
4
.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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