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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@733 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2007-07-03 19:57:12 +00:00
parent 7a34f3533d
commit e8e85ba243
4 changed files with 18 additions and 12 deletions
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2
doc/fix_npt.html
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@ -115,7 +115,7 @@ is working. Typically a value between 0.2 to 2.0 is sufficient to
damp oscillations after a few periods.
</P>
<P>For all pressure styles, the simulation box stays rectangular in
shape. Parinello-Rahman boundary conditions (tilted box) are not
shape. Parinello-Rahman boundary conditions (tilted box) are not yet
implemented in LAMMPS.
</P>
<P>For all styles, the <I>Pdamp</I> parameter operates like the <I>Tdamp</I>

2
doc/fix_npt.txt
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@ -104,7 +104,7 @@ is working. Typically a value between 0.2 to 2.0 is sufficient to
damp oscillations after a few periods.
For all pressure styles, the simulation box stays rectangular in
shape. Parinello-Rahman boundary conditions (tilted box) are not
shape. Parinello-Rahman boundary conditions (tilted box) are not yet
implemented in LAMMPS.
For all styles, the {Pdamp} parameter operates like the {Tdamp}

13
doc/fix_npt_asphere.html
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@ -83,23 +83,26 @@ by the <I>p-style</I> argument. In each case, the desired pressure at each
timestep is a ramped value during the run from the starting value to
the end value.
</P>
<P>Style <I>xyz</I> means couple all 3 dimensions together when pressure is
computed (isotropic pressure), and dilate/contract the 3 dimensions
<P>Style <I>xyz</I> means couple all dimensions together when pressure is
computed (isotropic pressure), and dilate/contract the dimensions
together.
</P>
<P>Styles <I>xy</I> or <I>yz</I> or <I>xz</I> means that the 2 specified dimensions are
coupled together, both for pressure computation and for
dilation/contraction. The 3rd dimension dilates/contracts
independently, using its pressure component as the driving force.
These styles cannot be used for a 2d simulation.
</P>
<P>For style <I>aniso</I>, all 3 dimensions dilate/contract independently
using their individual pressure components as the 3 driving forces.
<P>For style <I>aniso</I>, all dimensions dilate/contract independently using
their individual pressure components as the driving forces.
</P>
<P>For any of the styles except <I>xyz</I>, any of the independent pressure
components (e.g. z in <I>xy</I>, or any dimension in <I>aniso</I>) can have
their target pressures (both start and stop values) specified as NULL.
This means that no pressure control is applied to that dimension so
that the box dimension remains unchanged.
that the box dimension remains unchanged. For a 2d simulation the z
pressure components must be specified as NULL when using style
<I>aniso</I>.
</P>
<P>In some cases (e.g. for solids) the pressure (volume) and/or
temperature of the system can oscillate undesirably when a Nose/Hoover

13
doc/fix_npt_asphere.txt
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@ -72,23 +72,26 @@ by the {p-style} argument. In each case, the desired pressure at each
timestep is a ramped value during the run from the starting value to
the end value.
Style {xyz} means couple all 3 dimensions together when pressure is
computed (isotropic pressure), and dilate/contract the 3 dimensions
Style {xyz} means couple all dimensions together when pressure is
computed (isotropic pressure), and dilate/contract the dimensions
together.
Styles {xy} or {yz} or {xz} means that the 2 specified dimensions are
coupled together, both for pressure computation and for
dilation/contraction. The 3rd dimension dilates/contracts
independently, using its pressure component as the driving force.
These styles cannot be used for a 2d simulation.
For style {aniso}, all 3 dimensions dilate/contract independently
using their individual pressure components as the 3 driving forces.
For style {aniso}, all dimensions dilate/contract independently using
their individual pressure components as the driving forces.
For any of the styles except {xyz}, any of the independent pressure
components (e.g. z in {xy}, or any dimension in {aniso}) can have
their target pressures (both start and stop values) specified as NULL.
This means that no pressure control is applied to that dimension so
that the box dimension remains unchanged.
that the box dimension remains unchanged. For a 2d simulation the z
pressure components must be specified as NULL when using style
{aniso}.
In some cases (e.g. for solids) the pressure (volume) and/or
temperature of the system can oscillate undesirably when a Nose/Hoover