From f089c205de520b26a9f6bee2ea2095952dc2ccfc Mon Sep 17 00:00:00 2001 From: sjplimp Date: Wed, 28 May 2014 14:12:33 +0000 Subject: [PATCH] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12038 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- doc/compute_pair_local.html | 9 +++++++-- doc/compute_pair_local.txt | 9 +++++++-- 2 files changed, 14 insertions(+), 4 deletions(-) diff --git a/doc/compute_pair_local.html b/doc/compute_pair_local.html index bb20b7db3d..d7a17323bd 100644 --- a/doc/compute_pair_local.html +++ b/doc/compute_pair_local.html @@ -88,11 +88,16 @@ command in a consistent way. 1-4 interactions within the molecular topology, their pairwise interaction may be turned off, and thus they may not appear in the neighbor list, and will not be part of the local data created by this -command. More specifically, this may be true of I,J pairs with a +command. More specifically, this will be true of I,J pairs with a weighting factor of 0.0; pairs with a non-zero weighting factor are included. The weighting factors for 1-2, 1-3, and 1-4 pairwise interactions are set by the special_bonds -command. +command. An exception is if long-range Coulombics are being computed +via the kspace_style command, then atom pairs with +weighting factors of zero are still included in the neighbor list, so +that a portion of the long-range interaction contribution can be +computed in the pair style. Hence in that case, those atom pairs will +be part of the local data created by this command.

Output info:

diff --git a/doc/compute_pair_local.txt b/doc/compute_pair_local.txt index 30b7a05cb3..faf102d532 100644 --- a/doc/compute_pair_local.txt +++ b/doc/compute_pair_local.txt @@ -80,11 +80,16 @@ IMPORTANT NOTE: For pairs, if two atoms I,J are involved in 1-2, 1-3, 1-4 interactions within the molecular topology, their pairwise interaction may be turned off, and thus they may not appear in the neighbor list, and will not be part of the local data created by this -command. More specifically, this may be true of I,J pairs with a +command. More specifically, this will be true of I,J pairs with a weighting factor of 0.0; pairs with a non-zero weighting factor are included. The weighting factors for 1-2, 1-3, and 1-4 pairwise interactions are set by the "special_bonds"_special_bonds.html -command. +command. An exception is if long-range Coulombics are being computed +via the "kspace_style"_kspace_style.html command, then atom pairs with +weighting factors of zero are still included in the neighbor list, so +that a portion of the long-range interaction contribution can be +computed in the pair style. Hence in that case, those atom pairs will +be part of the local data created by this command. [Output info:]