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Commit 631e139b authored by sjplimp's avatar sjplimp
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11800 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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...@@ -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>
......
...@@ -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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