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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7825 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp 2012-02-20 23:47:45 +00:00
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9
doc/Section_howto.html
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@ -785,6 +785,15 @@ arbitrary vectors. As indicated, <B>a</B> must be aligned with the x axis,
not a restriction since it is possible to rotate any set of 3 crystal
basis vectors so that they meet this restriction.
</P>
<P>For example, assume that the 3 vectors <B>A</B>,<B>B</B>,<B>C</B> are the edge
vectors of a general parallelipied, where there is no directional
requirements <B>A</B>,<B>B</B>,<B>C</B> other than they are not co-linear and that
<B>C</B> dotted into (<B>A</B> x <B>B</B>) be > 0, i.e. the vectors are ordered to
satisfy a right-hand rule. The equivalent LAMMPS <B>a</B>,<B>b</B>,<B>c</B> vectors
can be computed as follows where A = |<B>A</B>| = scalar length of <B>A</B>.
</P>
<CENTER><IMG SRC = "Eqs/transform.jpg">
</CENTER>
<P>There is no requirement that a triclinic box be periodic in any
dimension, though it typically should be in at least the 2nd dimension
of the tilt (y in xy) if you want to enforce a shift in periodic

9
doc/Section_howto.txt
View File

@ -776,6 +776,15 @@ arbitrary vectors. As indicated, [a] must be aligned with the x axis,
not a restriction since it is possible to rotate any set of 3 crystal
basis vectors so that they meet this restriction.
For example, assume that the 3 vectors [A],[B],[C] are the edge
vectors of a general parallelipied, where there is no directional
requirements [A],[B],[C] other than they are not co-linear and that
[C] dotted into ([A] x [B]) be > 0, i.e. the vectors are ordered to
satisfy a right-hand rule. The equivalent LAMMPS [a],[b],[c] vectors
can be computed as follows where A = |[A]| = scalar length of [A].
:c,image(Eqs/transform.jpg)
There is no requirement that a triclinic box be periodic in any
dimension, though it typically should be in at least the 2nd dimension
of the tilt (y in xy) if you want to enforce a shift in periodic