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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11153 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2014-01-07 18:31:26 +00:00
parent ed5011e588
commit 7d07af25b5
2 changed files with 24 additions and 10 deletions
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17
doc/fix_deposit.html
View File

@ -29,14 +29,10 @@
<LI>one or more keyword/value pairs may be appended to args
<LI>keyword = <I>region</I> or <I>mol</I> or <I>id</I> or <I>global</I> or <I>local</I> or <I>near</I> or <I>attempt</I> or <I>rate</I> or <I>vx</I> or <I>vy</I> or <I>vz</I> or <I>units</I>
<LI>keyword = <I>region</I> or <I>id</I> or <I>global</I> or <I>local</I> or <I>near</I> or <I>attempt</I> or <I>rate</I> or <I>vx</I> or <I>vy</I> or <I>vz</I> or <I>mol</I> or <I>rigid</I> or <I>shake</I> or <I>units</I>
<PRE> <I>region</I> value = region-ID
region-ID = ID of region to use as insertion volume
<I>mol</I> value = template-ID
template-ID = ID of molecule template specified in a separate <A HREF = "molecule.html">molecule</A> command
<I>rigid</I> value = fix-ID
fix-ID = ID of <A HREF = "fix_rigid.html">fix rigid/small</A> command
<I>id</I> value = <I>max</I> or <I>next</I>
max = atom ID for new atom(s) is max ID of all current atoms plus one
next = atom ID for new atom(s) increments by one for every deposition
@ -59,6 +55,12 @@
vzlo,vzhi = range of z velocities for inserted atom/molecule (velocity units)
<I>target</I> values = tx ty tz
tx,ty,tz = location of target point (distance units)
<I>mol</I> value = template-ID
template-ID = ID of molecule template specified in a separate <A HREF = "molecule.html">molecule</A> command
<I>rigid</I> value = fix-ID
fix-ID = ID of <A HREF = "fix_rigid.html">fix rigid/small</A> command
<I>shake</I> value = fix-ID
fix-ID = ID of <A HREF = "fix_shake.html">fix shake</A> command
<I>units</I> value = <I>lattice</I> or <I>box</I>
lattice = the geometry is defined in lattice units
box = the geometry is defined in simulation box units
@ -130,6 +132,11 @@ treated as rigid bodies, use the <I>rigid</I> keyword, specifying as its
value the ID of a separate <A HREF = "fix_rigid_small.html">fix rigid/small</A>
command which also appears in your input script.
</P>
<P>If you wish to insert molecules via the <I>mol</I> keyword, that will have
their bonds or angles constrained via SHAKE, use the <I>shake</I> keyword,
specifying as its value the ID of a separate <A HREF = "fix_shake.html">fix
shake</A> command which also appears in your input script.
</P>
<P>Each timestep a particle is inserted, the coordinates for its atoms
are chosen as follows. For insertion of individual atoms, the
"position" referred to in the following description is the coordinate

17
doc/fix_deposit.txt
View File

@ -19,13 +19,9 @@ type = atom type to assign to inserted atoms (offset for moleclue insertion) :l
M = insert a single atom or molecule every M steps :l
seed = random # seed (positive integer) :l
one or more keyword/value pairs may be appended to args :l
keyword = {region} or {mol} or {id} or {global} or {local} or {near} or {attempt} or {rate} or {vx} or {vy} or {vz} or {units} :l
keyword = {region} or {id} or {global} or {local} or {near} or {attempt} or {rate} or {vx} or {vy} or {vz} or {mol} or {rigid} or {shake} or {units} :l
{region} value = region-ID
region-ID = ID of region to use as insertion volume
{mol} value = template-ID
template-ID = ID of molecule template specified in a separate "molecule"_molecule.html command
{rigid} value = fix-ID
fix-ID = ID of "fix rigid/small"_fix_rigid.html command
{id} value = {max} or {next}
max = atom ID for new atom(s) is max ID of all current atoms plus one
next = atom ID for new atom(s) increments by one for every deposition
@ -48,6 +44,12 @@ keyword = {region} or {mol} or {id} or {global} or {local} or {near} or {attempt
vzlo,vzhi = range of z velocities for inserted atom/molecule (velocity units)
{target} values = tx ty tz
tx,ty,tz = location of target point (distance units)
{mol} value = template-ID
template-ID = ID of molecule template specified in a separate "molecule"_molecule.html command
{rigid} value = fix-ID
fix-ID = ID of "fix rigid/small"_fix_rigid.html command
{shake} value = fix-ID
fix-ID = ID of "fix shake"_fix_shake.html command
{units} value = {lattice} or {box}
lattice = the geometry is defined in lattice units
box = the geometry is defined in simulation box units :pre
@ -118,6 +120,11 @@ treated as rigid bodies, use the {rigid} keyword, specifying as its
value the ID of a separate "fix rigid/small"_fix_rigid_small.html
command which also appears in your input script.
If you wish to insert molecules via the {mol} keyword, that will have
their bonds or angles constrained via SHAKE, use the {shake} keyword,
specifying as its value the ID of a separate "fix
shake"_fix_shake.html command which also appears in your input script.
Each timestep a particle is inserted, the coordinates for its atoms
are chosen as follows. For insertion of individual atoms, the
"position" referred to in the following description is the coordinate