From 1e2c5374d96408a364a32a459f2fb74d348d6a35 Mon Sep 17 00:00:00 2001
From: sjplimp
fix ID group-ID bond/swap fraction cutoff seed-
Examples:
-fix 1 all bond/swap 0.5 1.3 598934 +fix 1 all bond/swap 50 0.5 1.3 598934Description:
@@ -55,13 +57,14 @@ undergone a dramatic conformational change. This reference provides more details on how the algorithm works and its application: (Sides). -The bond swapping operation is invoked each time neighbor lists are -built during a simulation, since it potentially alters the list of -which neighbors are considered for pairwise interaction. At each -reneighboring step, each processor considers a random specified -fraction of its atoms as potential swapping monomers for this -timestep. Choosing a small fraction value can reduce the likelihood -of a reverse swap occurring soon after an initial swap. +
The bond swapping operation is invoked every Nevery timesteps. If +any bond is swapped, a re-build of the neighbor lists is triggered, +since a swap alters the list of which neighbors are considered for +pairwise interaction. At each invocation, each processor considers a +random specified fraction of its atoms as potential swapping +monomers for this timestep. Choosing a small fraction value can +reduce the likelihood of a reverse swap occurring soon after an +initial swap.
For each monomer A1, its neighbors are examined to find a possible B1 monomer. Both A1 and B1 must be in the fix group, their separation diff --git a/doc/fix_bond_swap.txt b/doc/fix_bond_swap.txt index cb41bb7a9e..44844f1f47 100755 --- a/doc/fix_bond_swap.txt +++ b/doc/fix_bond_swap.txt @@ -14,13 +14,14 @@ fix ID group-ID bond/swap fraction cutoff seed :pre ID, group-ID are documented in "fix"_fix.html command bond/swap = style name of this fix command +Nevery = attempt bond swapping every this many steps :l fraction = fraction of group atoms to consider for swapping cutoff = distance at which swapping will be considered (distance units) seed = random # seed (positive integer) :ul [Examples:] -fix 1 all bond/swap 0.5 1.3 598934 :pre +fix 1 all bond/swap 50 0.5 1.3 598934 :pre [Description:] @@ -52,13 +53,14 @@ undergone a dramatic conformational change. This reference provides more details on how the algorithm works and its application: "(Sides)"_#Sides. -The bond swapping operation is invoked each time neighbor lists are -built during a simulation, since it potentially alters the list of -which neighbors are considered for pairwise interaction. At each -reneighboring step, each processor considers a random specified -{fraction} of its atoms as potential swapping monomers for this -timestep. Choosing a small {fraction} value can reduce the likelihood -of a reverse swap occurring soon after an initial swap. +The bond swapping operation is invoked every {Nevery} timesteps. If +any bond is swapped, a re-build of the neighbor lists is triggered, +since a swap alters the list of which neighbors are considered for +pairwise interaction. At each invocation, each processor considers a +random specified {fraction} of its atoms as potential swapping +monomers for this timestep. Choosing a small {fraction} value can +reduce the likelihood of a reverse swap occurring soon after an +initial swap. For each monomer A1, its neighbors are examined to find a possible B1 monomer. Both A1 and B1 must be in the fix group, their separation