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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4458 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2010-08-06 15:13:09 +00:00
parent 334ec50bba
commit 0aae91e5e6
2 changed files with 24 additions and 22 deletions
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23
doc/special_bonds.html
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@ -104,17 +104,18 @@ than the Coulombic coefficients.
</P>
<P>The <I>angle</I> keyword allows the 1-3 weighting factor to be ignored for
individual atom pairs if they are not listed as the first and last
atoms in any angle defined in the simulation. For example, imagine
the 1-3 weighting factor is set to 0.5 and you have a linear molecule
with 4 atoms and bonds as follows: 1-2-3-4. If your data file defines
1-2-3 as an angle, but does not define 2-3-4 as an angle, then the
pairwise interaction between atoms 1 and 3 will always be weighted by
0.5, but different force fields use different rules for weighting the
pairwise interaction between atoms 2 and 4. If the <I>angle</I> keyword is
specified as <I>yes</I>, then the pairwise interaction between atoms 2 and
4 will be unaffected (full weighting of 1.0). If the <I>angle</I> keyword
is specified as <I>no</I> which is the default, then the 2,4 interaction
will also be weighted by 0.5.
atoms in any angle defined in the simulation or as 1,3 or 2,4 atoms in
any dihedral defined in the simulation. For example, imagine the 1-3
weighting factor is set to 0.5 and you have a linear molecule with 4
atoms and bonds as follows: 1-2-3-4. If your data file defines 1-2-3
as an angle, but does not define 2-3-4 as an angle or 1-2-3-4 as a
dihedral, then the pairwise interaction between atoms 1 and 3 will
always be weighted by 0.5, but different force fields use different
rules for weighting the pairwise interaction between atoms 2 and 4.
If the <I>angle</I> keyword is specified as <I>yes</I>, then the pairwise
interaction between atoms 2 and 4 will be unaffected (full weighting
of 1.0). If the <I>angle</I> keyword is specified as <I>no</I> which is the
default, then the 2,4 interaction will also be weighted by 0.5.
</P>
<P>The <I>dihedral</I> keyword allows the 1-4 weighting factor to be ignored
for individual atom pairs if they are not listed as the first and last

23
doc/special_bonds.txt
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@ -98,17 +98,18 @@ than the Coulombic coefficients.
The {angle} keyword allows the 1-3 weighting factor to be ignored for
individual atom pairs if they are not listed as the first and last
atoms in any angle defined in the simulation. For example, imagine
the 1-3 weighting factor is set to 0.5 and you have a linear molecule
with 4 atoms and bonds as follows: 1-2-3-4. If your data file defines
1-2-3 as an angle, but does not define 2-3-4 as an angle, then the
pairwise interaction between atoms 1 and 3 will always be weighted by
0.5, but different force fields use different rules for weighting the
pairwise interaction between atoms 2 and 4. If the {angle} keyword is
specified as {yes}, then the pairwise interaction between atoms 2 and
4 will be unaffected (full weighting of 1.0). If the {angle} keyword
is specified as {no} which is the default, then the 2,4 interaction
will also be weighted by 0.5.
atoms in any angle defined in the simulation or as 1,3 or 2,4 atoms in
any dihedral defined in the simulation. For example, imagine the 1-3
weighting factor is set to 0.5 and you have a linear molecule with 4
atoms and bonds as follows: 1-2-3-4. If your data file defines 1-2-3
as an angle, but does not define 2-3-4 as an angle or 1-2-3-4 as a
dihedral, then the pairwise interaction between atoms 1 and 3 will
always be weighted by 0.5, but different force fields use different
rules for weighting the pairwise interaction between atoms 2 and 4.
If the {angle} keyword is specified as {yes}, then the pairwise
interaction between atoms 2 and 4 will be unaffected (full weighting
of 1.0). If the {angle} keyword is specified as {no} which is the
default, then the 2,4 interaction will also be weighted by 0.5.
The {dihedral} keyword allows the 1-4 weighting factor to be ignored
for individual atom pairs if they are not listed as the first and last