From 4c3539e9ff225e345c2f7beb227eb9d25cb40af6 Mon Sep 17 00:00:00 2001 From: sjplimp Date: Tue, 22 Jul 2014 14:38:28 +0000 Subject: [PATCH] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12186 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- doc/molecule.html | 8 +++++++- doc/molecule.txt | 8 +++++++- 2 files changed, 14 insertions(+), 2 deletions(-) diff --git a/doc/molecule.html b/doc/molecule.html index 270a3742d1..46c1cf3469 100644 --- a/doc/molecule.html +++ b/doc/molecule.html @@ -29,7 +29,7 @@ molecule CO2 co2.txt

Define a molecule template that can be used as part of other LAMMPS commands, typically to define a collection of particles as a bonded molecule or a rigid body. Commands that currently use molecule -templates (or will in the future) include: +templates include:

+

If a Bonds section is specified then the Special Bond Counts and +Special Bonds sections must be also, since the latter is needed for +LAMMPS to properly exclude or weight bonded pairwise interactions +between bonded atoms. See the special_bonds +command for more details. +

IMPORTANT NOTE: Whether a section is required depends on how the molecule template is used by other LAMMPS commands. For example, to add a molecule via the fix deposit command, the diff --git a/doc/molecule.txt b/doc/molecule.txt index 1af3078c65..f437222851 100644 --- a/doc/molecule.txt +++ b/doc/molecule.txt @@ -26,7 +26,7 @@ molecule CO2 co2.txt :pre Define a molecule template that can be used as part of other LAMMPS commands, typically to define a collection of particles as a bonded molecule or a rigid body. Commands that currently use molecule -templates (or will in the future) include: +templates include: "fix deposit"_fix_deposit.html "fix pour"_fix_pour.html @@ -113,6 +113,12 @@ These are the allowed section keywords for the body of the file. {Special Bond Counts, Special Bonds} = special neighbor info {Shake Flags, Shake Atoms, Shake Bond Types} = SHAKE info :ul +If a Bonds section is specified then the Special Bond Counts and +Special Bonds sections must be also, since the latter is needed for +LAMMPS to properly exclude or weight bonded pairwise interactions +between bonded atoms. See the "special_bonds"_special_bonds.html +command for more details. + IMPORTANT NOTE: Whether a section is required depends on how the molecule template is used by other LAMMPS commands. For example, to add a molecule via the "fix deposit"_fix_deposit.html command, the