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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11152 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp 2014-01-07 18:31:05 +00:00
parent 5ca5395c16
commit ed5011e588
2 changed files with 14 additions and 2 deletions
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8
doc/molecule.html
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@ -261,6 +261,8 @@ appears, the Special Bond Counts section must also appear. If this
section is not specied, the atoms in the molecule will have no special
bonds.
</P>
<HR>
<P><I>Shake Flags</I> section:
</P>
<UL><LI>one line per atom
@ -281,6 +283,8 @@ clusters.
<LI>3 = part of a 3-atom SHAKE cluster with two bonds
<LI>4 = part of a 4-atom SHAKE cluster with three bonds
</UL>
<HR>
<P><I>Shake Atoms</I> section:
</P>
<UL><LI>one line per atom
@ -315,11 +319,13 @@ and b,c,d = IDs of other three atoms bonded to the central atom.
<P>See the <A HREF = "fix_shake.html">fix shake</A> doc page for a further description
of SHAKE clusters.
</P>
<HR>
<P><I>Shake Bond Types</I> section:
</P>
<UL><LI>one line per atom
<LI>line syntax: ID a b c
<LI>a,b,c = bond types of bonds in cluster
<LI>a,b,c = bond types (or angle type) of bonds (or angle) in cluster
</UL>
<P>This section is only needed when molecules created using the template
will be constrained by SHAKE via the "fix shake" command. The other

8
doc/molecule.txt
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@ -258,6 +258,8 @@ appears, the Special Bond Counts section must also appear. If this
section is not specied, the atoms in the molecule will have no special
bonds.
:line
{Shake Flags} section:
one line per atom
@ -278,6 +280,8 @@ clusters.
3 = part of a 3-atom SHAKE cluster with two bonds
4 = part of a 4-atom SHAKE cluster with three bonds :ul
:line
{Shake Atoms} section:
one line per atom
@ -312,11 +316,13 @@ and b,c,d = IDs of other three atoms bonded to the central atom.
See the "fix shake"_fix_shake.html doc page for a further description
of SHAKE clusters.
:line
{Shake Bond Types} section:
one line per atom
line syntax: ID a b c
a,b,c = bond types of bonds in cluster :ul
a,b,c = bond types (or angle type) of bonds (or angle) in cluster :ul
This section is only needed when molecules created using the template
will be constrained by SHAKE via the "fix shake" command. The other