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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@2714 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp 2009-04-02 14:09:47 +00:00
parent bf08ca8970
commit 649f764ac8
2 changed files with 16 additions and 14 deletions
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15
doc/fix_bond_swap.html
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@ -36,9 +36,10 @@ alone would do it, by enabling instantaneous large conformational
changes in a dense polymer melt. The polymer chains should thus more changes in a dense polymer melt. The polymer chains should thus more
rapidly converge to the proper end-to-end distances and radii of rapidly converge to the proper end-to-end distances and radii of
gyration. It is designed for use with systems of gyration. It is designed for use with systems of
<A HREF = "bond_fene.html">FENE</A> bead-spring polymer chains where each polymer is <A HREF = "bond_fene.html">FENE</A> or <A HREF = "bond_harmonic.html">harmonic</A> bead-spring
a linear chain of monomers, but LAMMPS does not enforce this polymer chains where each polymer is a linear chain of monomers, but
requirement. LAMMPS does not enforce this requirement, i.e. any
<A HREF = "bond_style.html">bond_style</A> can be used.
</P> </P>
<P>A schematic of the kinds of bond swaps that can occur is shown here: <P>A schematic of the kinds of bond swaps that can occur is shown here:
</P> </P>
@ -161,10 +162,10 @@ minimization</A>.
<P><B>Restrictions:</B> <P><B>Restrictions:</B>
</P> </P>
<P>The setings of the "special_bond" command must be 0,1,1 in order to <P>The setings of the "special_bond" command must be 0,1,1 in order to
use this fix, which is typical of FENE bead-spring chains. use this fix, which is typical of bead-spring chains with FENE or
I.e. pairwise interactions between bonded atoms are turned off, but harmonic bonds. This means that pairwise interactions between bonded
are turned on between atoms two or three hops away along the chain atoms are turned off, but are turned on between atoms two or three
backbone. hops away along the chain backbone.
</P> </P>
<P>Currently, energy changes in dihedral and improper interactions due to <P>Currently, energy changes in dihedral and improper interactions due to
a bond swap are not considered. Thus a simulation that uses this fix a bond swap are not considered. Thus a simulation that uses this fix

15
doc/fix_bond_swap.txt
View File

@ -33,9 +33,10 @@ alone would do it, by enabling instantaneous large conformational
changes in a dense polymer melt. The polymer chains should thus more changes in a dense polymer melt. The polymer chains should thus more
rapidly converge to the proper end-to-end distances and radii of rapidly converge to the proper end-to-end distances and radii of
gyration. It is designed for use with systems of gyration. It is designed for use with systems of
"FENE"_bond_fene.html bead-spring polymer chains where each polymer is "FENE"_bond_fene.html or "harmonic"_bond_harmonic.html bead-spring
a linear chain of monomers, but LAMMPS does not enforce this polymer chains where each polymer is a linear chain of monomers, but
requirement. LAMMPS does not enforce this requirement, i.e. any
"bond_style"_bond_style.html can be used.
A schematic of the kinds of bond swaps that can occur is shown here: A schematic of the kinds of bond swaps that can occur is shown here:
@ -158,10 +159,10 @@ minimization"_minimize.html.
[Restrictions:] [Restrictions:]
The setings of the "special_bond" command must be 0,1,1 in order to The setings of the "special_bond" command must be 0,1,1 in order to
use this fix, which is typical of FENE bead-spring chains. use this fix, which is typical of bead-spring chains with FENE or
I.e. pairwise interactions between bonded atoms are turned off, but harmonic bonds. This means that pairwise interactions between bonded
are turned on between atoms two or three hops away along the chain atoms are turned off, but are turned on between atoms two or three
backbone. hops away along the chain backbone.
Currently, energy changes in dihedral and improper interactions due to Currently, energy changes in dihedral and improper interactions due to
a bond swap are not considered. Thus a simulation that uses this fix a bond swap are not considered. Thus a simulation that uses this fix