From 649f764ac82cba1349847009f5c50d37d79ff934 Mon Sep 17 00:00:00 2001 From: sjplimp Date: Thu, 2 Apr 2009 14:09:47 +0000 Subject: [PATCH] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@2714 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- doc/fix_bond_swap.html | 15 ++++++++------- doc/fix_bond_swap.txt | 15 ++++++++------- 2 files changed, 16 insertions(+), 14 deletions(-) diff --git a/doc/fix_bond_swap.html b/doc/fix_bond_swap.html index d04fdc2126..d0846e5e37 100644 --- a/doc/fix_bond_swap.html +++ b/doc/fix_bond_swap.html @@ -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 -FENE bead-spring polymer chains where each polymer is -a linear chain of monomers, but LAMMPS does not enforce this -requirement. +FENE or harmonic 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 can be used.

A schematic of the kinds of bond swaps that can occur is shown here:

@@ -161,10 +162,10 @@ minimization.

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 diff --git a/doc/fix_bond_swap.txt b/doc/fix_bond_swap.txt index cd51181e1c..7f58c813e7 100755 --- a/doc/fix_bond_swap.txt +++ b/doc/fix_bond_swap.txt @@ -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