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Added option to set fixed point for volume dilation 

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8006 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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athomps 2012-04-10 01:03:43 +00:00
parent 9ce85e0c9a
commit de1c09f655
2 changed files with 27 additions and 2 deletions
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14
doc/fix_nh.html
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@ -49,7 +49,9 @@ keyword = <I>temp</I> or <I>iso</I> or <I>aniso</I> or <I>tri</I> or <I>x</I> or
<I>dilate</I> value = <I>all</I> or <I>partial</I>
<I>scaleyz</I> value = <I>yes</I> or <I>no</I> = scale yz with lz
<I>scalexz</I> value = <I>yes</I> or <I>no</I> = scale xz with lz
<I>scalexy</I> value = <I>yes</I> or <I>no</I> = scale xy with ly
<I>scalexy</I> value = <I>yes</I> or <I>no</I> = scale xy with ly
<I>fixedpoint</I> Values = x, y, z
x, y, z = fixed point for barostat volume changes (distance units)
</PRE>
</UL>
@ -286,6 +288,16 @@ situations. In older versions of LAMMPS, scaling of tilt factors was
not performed. The old behavior can be recovered by setting all three
scale keywords to <I>no</I>.
</P>
<P>The <I>fixedpoint</I> keyword specifies the fixed point for barostat
volume changes. By default, it is the center of the box.
Whatever point is chosen will not move during the simulation.
For example, if the lower periodic boundaries pass through (0,0,0),
and this point is provided to <I>fixedpoint</I>, then the lower
periodic boundaries will remain at (0,0,0), while the upper periodic
boundaries will move twice as far. In all cases, the particle
trajectories are unaffected by the chosen value,
except for a time-dependent constant translation of positions.
</P>
<HR>
<P>IMPORTANT NOTE: Using a barostat coupled to tilt dimensions <I>xy</I>,

15
doc/fix_nh.txt
View File

@ -40,7 +40,10 @@ keyword = {temp} or {iso} or {aniso} or {tri} or {x} or {y} or {z} or {xy} or {y
{dilate} value = {all} or {partial}
{scaleyz} value = {yes} or {no} = scale yz with lz
{scalexz} value = {yes} or {no} = scale xz with lz
{scalexy} value = {yes} or {no} = scale xy with ly :pre
{scalexy} value = {yes} or {no} = scale xy with ly
{fixedpoint} Values = x, y, z
x, y, z = fixed point for barostat volume changes (distance units) :pre
:ule
[Examples:]
@ -276,6 +279,16 @@ situations. In older versions of LAMMPS, scaling of tilt factors was
not performed. The old behavior can be recovered by setting all three
scale keywords to {no}.
The {fixedpoint} keyword specifies the fixed point for barostat
volume changes. By default, it is the center of the box.
Whatever point is chosen will not move during the simulation.
For example, if the lower periodic boundaries pass through (0,0,0),
and this point is provided to {fixedpoint}, then the lower
periodic boundaries will remain at (0,0,0), while the upper periodic
boundaries will move twice as far. In all cases, the particle
trajectories are unaffected by the chosen value,
except for a time-dependent constant translation of positions.
:line
IMPORTANT NOTE: Using a barostat coupled to tilt dimensions {xy},