lijiext
/
lammps
mirror of https://github.com/lammps/lammps.git
1
0
Fork 1
Code Issues Packages Projects Releases Wiki Activity

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

This commit is contained in:
sjplimp 2014-01-07 18:31:05 +00:00
parent 5ca5395c16
commit ed5011e588
2 changed files with 14 additions and 2 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

8
doc/molecule.html
View File

@ -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 section is not specied, the atoms in the molecule will have no special
bonds. bonds.
</P> </P>
<HR>
<P><I>Shake Flags</I> section: <P><I>Shake Flags</I> section:
</P> </P>
<UL><LI>one line per atom <UL><LI>one line per atom
@ -281,6 +283,8 @@ clusters.
<LI>3 = part of a 3-atom SHAKE cluster with two bonds <LI>3 = part of a 3-atom SHAKE cluster with two bonds
<LI>4 = part of a 4-atom SHAKE cluster with three bonds <LI>4 = part of a 4-atom SHAKE cluster with three bonds
</UL> </UL>
<HR>
<P><I>Shake Atoms</I> section: <P><I>Shake Atoms</I> section:
</P> </P>
<UL><LI>one line per atom <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 <P>See the <A HREF = "fix_shake.html">fix shake</A> doc page for a further description
of SHAKE clusters. of SHAKE clusters.
</P> </P>
<HR>
<P><I>Shake Bond Types</I> section: <P><I>Shake Bond Types</I> section:
</P> </P>
<UL><LI>one line per atom <UL><LI>one line per atom
<LI>line syntax: ID a b c <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> </UL>
<P>This section is only needed when molecules created using the template <P>This section is only needed when molecules created using the template
will be constrained by SHAKE via the "fix shake" command. The other will be constrained by SHAKE via the "fix shake" command. The other

8
doc/molecule.txt
View File

@ -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 section is not specied, the atoms in the molecule will have no special
bonds. bonds.
:line
{Shake Flags} section: {Shake Flags} section:
one line per atom one line per atom
@ -278,6 +280,8 @@ clusters.
3 = part of a 3-atom SHAKE cluster with two bonds 3 = part of a 3-atom SHAKE cluster with two bonds
4 = part of a 4-atom SHAKE cluster with three bonds :ul 4 = part of a 4-atom SHAKE cluster with three bonds :ul
:line
{Shake Atoms} section: {Shake Atoms} section:
one line per atom 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 See the "fix shake"_fix_shake.html doc page for a further description
of SHAKE clusters. of SHAKE clusters.
:line
{Shake Bond Types} section: {Shake Bond Types} section:
one line per atom one line per atom
line syntax: ID a b c 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 This section is only needed when molecules created using the template
will be constrained by SHAKE via the "fix shake" command. The other will be constrained by SHAKE via the "fix shake" command. The other