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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12186 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp 2014-07-22 14:38:28 +00:00
parent 70a5d02c8d
commit 4c3539e9ff
2 changed files with 14 additions and 2 deletions
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8
doc/molecule.html
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@ -29,7 +29,7 @@ molecule CO2 co2.txt
<P>Define a molecule template that can be used as part of other LAMMPS
commands, typically to define a collection of particles as a bonded
molecule or a rigid body. Commands that currently use molecule
templates (or will in the future) include:
templates include:
</P>
<UL><LI><A HREF = "fix_deposit.html">fix deposit</A>
<LI><A HREF = "fix_pour.html">fix pour</A>
@ -116,6 +116,12 @@ internally.
<LI><I>Special Bond Counts, Special Bonds</I> = special neighbor info
<LI><I>Shake Flags, Shake Atoms, Shake Bond Types</I> = SHAKE info
</UL>
<P>If a Bonds section is specified then the Special Bond Counts and
Special Bonds sections must be also, since the latter is needed for
LAMMPS to properly exclude or weight bonded pairwise interactions
between bonded atoms. See the <A HREF = "special_bonds.html">special_bonds</A>
command for more details.
</P>
<P>IMPORTANT NOTE: Whether a section is required depends on how the
molecule template is used by other LAMMPS commands. For example, to
add a molecule via the <A HREF = "fix_deposit.html">fix deposit</A> command, the

8
doc/molecule.txt
View File

@ -26,7 +26,7 @@ molecule CO2 co2.txt :pre
Define a molecule template that can be used as part of other LAMMPS
commands, typically to define a collection of particles as a bonded
molecule or a rigid body. Commands that currently use molecule
templates (or will in the future) include:
templates include:
"fix deposit"_fix_deposit.html
"fix pour"_fix_pour.html
@ -113,6 +113,12 @@ These are the allowed section keywords for the body of the file.
{Special Bond Counts, Special Bonds} = special neighbor info
{Shake Flags, Shake Atoms, Shake Bond Types} = SHAKE info :ul
If a Bonds section is specified then the Special Bond Counts and
Special Bonds sections must be also, since the latter is needed for
LAMMPS to properly exclude or weight bonded pairwise interactions
between bonded atoms. See the "special_bonds"_special_bonds.html
command for more details.
IMPORTANT NOTE: Whether a section is required depends on how the
molecule template is used by other LAMMPS commands. For example, to
add a molecule via the "fix deposit"_fix_deposit.html command, the