jianmu
/
lammps
forked from lijiext/lammps
1
0
Fork 0
Code Issues Pull Requests Packages Projects Releases Wiki Activity

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

This commit is contained in:
sjplimp 2009-04-02 14:09:47 +00:00
parent bf08ca8970
commit 649f764ac8
2 changed files with 16 additions and 14 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

15
doc/fix_bond_swap.html
View File

@ -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
rapidly converge to the proper end-to-end distances and radii 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 linear chain of monomers, but LAMMPS does not enforce this
requirement.
<A HREF = "bond_fene.html">FENE</A> or <A HREF = "bond_harmonic.html">harmonic</A> bead-spring
polymer chains where each polymer is a linear chain of monomers, but
LAMMPS does not enforce this requirement, i.e. any
<A HREF = "bond_style.html">bond_style</A> can be used.
</P>
<P>A schematic of the kinds of bond swaps that can occur is shown here:
</P>
@ -161,10 +162,10 @@ minimization</A>.
<P><B>Restrictions:</B>
</P>
<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.
I.e. pairwise interactions between bonded atoms are turned off, but
are turned on between atoms two or three hops away along the chain
backbone.
use this fix, which is typical of bead-spring chains with FENE or
harmonic bonds. This means that pairwise interactions between bonded
atoms are turned off, but are turned on between atoms two or three
hops away along the chain backbone.
</P>
<P>Currently, energy changes in dihedral and improper interactions due to
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
rapidly converge to the proper end-to-end distances and radii of
gyration. It is designed for use with systems of
"FENE"_bond_fene.html bead-spring polymer chains where each polymer is
a linear chain of monomers, but LAMMPS does not enforce this
requirement.
"FENE"_bond_fene.html or "harmonic"_bond_harmonic.html bead-spring
polymer chains where each polymer is a linear chain of monomers, but
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:
@ -158,10 +159,10 @@ minimization"_minimize.html.
[Restrictions:]
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.
I.e. pairwise interactions between bonded atoms are turned off, but
are turned on between atoms two or three hops away along the chain
backbone.
use this fix, which is typical of bead-spring chains with FENE or
harmonic bonds. This means that pairwise interactions between bonded
atoms are turned off, but are turned on between atoms two or three
hops away along the chain backbone.
Currently, energy changes in dihedral and improper interactions due to
a bond swap are not considered. Thus a simulation that uses this fix