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multiscale
lammps
Commits
631e139b
Commit
631e139b
authored
11 years ago
by
sjplimp
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git-svn-id:
svn://svn.icms.temple.edu/lammps-ro/trunk@11800
f3b2605a-c512-4ea7-a41b-209d697bcdaa
parent
42bb280c
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doc/fix_bond_break.html
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4 additions, 2 deletions
doc/fix_bond_break.html
doc/fix_bond_break.txt
+4
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4 additions, 2 deletions
doc/fix_bond_break.txt
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4 deletions
doc/fix_bond_break.html
+
4
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View file @
631e139b
...
@@ -84,7 +84,9 @@ eligible bond is only broken if the random number < fraction.
...
@@ -84,7 +84,9 @@ eligible bond is only broken if the random number < fraction.
<P>
When a bond is broken, data structures within LAMMPS that store bond
<P>
When a bond is broken, data structures within LAMMPS that store bond
topology are updated to reflect the breakage. Likewise, if the bond
topology are updated to reflect the breakage. Likewise, if the bond
is part of a 3-body (angle) or 4-body (dihedral, improper)
is part of a 3-body (angle) or 4-body (dihedral, improper)
interaction, that interaction is removed as well.
interaction, that interaction is removed as well. These changes
typically affect pairwise interactions between atoms that used to be
part of bonds, angles, etc.
</P>
</P>
<P>
Computationally, each timestep this fix operates, it loops over all
<P>
Computationally, each timestep this fix operates, it loops over all
the bonds in the system and computes distances between pairs of bonded
the bonds in the system and computes distances between pairs of bonded
...
@@ -108,7 +110,7 @@ very stiff harmonic bond and break it when 2 atoms are separated by a
...
@@ -108,7 +110,7 @@ very stiff harmonic bond and break it when 2 atoms are separated by a
distance far from the equilibribum bond length, then the 2 atoms will
distance far from the equilibribum bond length, then the 2 atoms will
be dramatically released when the bond is broken. More generally, you
be dramatically released when the bond is broken. More generally, you
may need to thermostat your system to compensate for energy changes
may need to thermostat your system to compensate for energy changes
resulting from broken bonds.
resulting from broken bonds
(and angles, dihedrals, impropers)
.
</P>
</P>
<HR>
<HR>
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doc/fix_bond_break.txt
+
4
−
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View file @
631e139b
...
@@ -73,7 +73,9 @@ eligible bond is only broken if the random number < fraction.
...
@@ -73,7 +73,9 @@ eligible bond is only broken if the random number < fraction.
When a bond is broken, data structures within LAMMPS that store bond
When a bond is broken, data structures within LAMMPS that store bond
topology are updated to reflect the breakage. Likewise, if the bond
topology are updated to reflect the breakage. Likewise, if the bond
is part of a 3-body (angle) or 4-body (dihedral, improper)
is part of a 3-body (angle) or 4-body (dihedral, improper)
interaction, that interaction is removed as well.
interaction, that interaction is removed as well. These changes
typically affect pairwise interactions between atoms that used to be
part of bonds, angles, etc.
Computationally, each timestep this fix operates, it loops over all
Computationally, each timestep this fix operates, it loops over all
the bonds in the system and computes distances between pairs of bonded
the bonds in the system and computes distances between pairs of bonded
...
@@ -97,7 +99,7 @@ very stiff harmonic bond and break it when 2 atoms are separated by a
...
@@ -97,7 +99,7 @@ very stiff harmonic bond and break it when 2 atoms are separated by a
distance far from the equilibribum bond length, then the 2 atoms will
distance far from the equilibribum bond length, then the 2 atoms will
be dramatically released when the bond is broken. More generally, you
be dramatically released when the bond is broken. More generally, you
may need to thermostat your system to compensate for energy changes
may need to thermostat your system to compensate for energy changes
resulting from broken bonds.
resulting from broken bonds
(and angles, dihedrals, impropers)
.
:line
:line
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