From 04d739228016ab3e71a6c77ed92d959023f2dbaf Mon Sep 17 00:00:00 2001 From: sjplimp Date: Tue, 15 Feb 2011 18:42:22 +0000 Subject: [PATCH] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5642 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- doc/pair_reax.html | 7 ++++++- doc/pair_reax.txt | 7 ++++++- doc/pair_reax_c.html | 4 ++++ doc/pair_reax_c.txt | 4 ++++ 4 files changed, 20 insertions(+), 2 deletions(-) diff --git a/doc/pair_reax.html b/doc/pair_reax.html index c1c02a8d23..d30ad3eeab 100644 --- a/doc/pair_reax.html +++ b/doc/pair_reax.html @@ -150,6 +150,10 @@ performed. This can be used when a ReaxFF potential is used as part of the hybrid pair style. The NULL values are placeholders for atom types that will be used with other potentials.

+

IMPORTANT NOTE: Currently the reax pair style cannot be used as part +of the hybrid pair style. Some additional changes still need to be +made to enable this. +

As an example, say your LAMMPS simulation has 4 atom types and the elements are ordered as C, H, O, N in the ffield file. If you want the LAMMPS atom type 1 and 2 to be C, type 3 to be N, and type 4 to be @@ -188,7 +192,8 @@ appropriate units if your simulation doesn't use "real" units.

Default:

-

The keyword defaults are hbcut = 6, hbnewflag = 1, tripflag = 1, precision = 1.0e-6 +

The keyword defaults are hbcut = 6, hbnewflag = 1, tripflag = 1, +precision = 1.0e-6.

diff --git a/doc/pair_reax.txt b/doc/pair_reax.txt index 53d6948844..da2f3820c3 100644 --- a/doc/pair_reax.txt +++ b/doc/pair_reax.txt @@ -147,6 +147,10 @@ performed. This can be used when a ReaxFF potential is used as part of the {hybrid} pair style. The NULL values are placeholders for atom types that will be used with other potentials. +IMPORTANT NOTE: Currently the reax pair style cannot be used as part +of the {hybrid} pair style. Some additional changes still need to be +made to enable this. + As an example, say your LAMMPS simulation has 4 atom types and the elements are ordered as C, H, O, N in the {ffield} file. If you want the LAMMPS atom type 1 and 2 to be C, type 3 to be N, and type 4 to be @@ -185,7 +189,8 @@ appropriate units if your simulation doesn't use "real" units. [Default:] -The keyword defaults are {hbcut} = 6, {hbnewflag} = 1, {tripflag} = 1, {precision} = 1.0e-6 +The keyword defaults are {hbcut} = 6, {hbnewflag} = 1, {tripflag} = 1, +{precision} = 1.0e-6. :line diff --git a/doc/pair_reax_c.html b/doc/pair_reax_c.html index 0c9153758a..8d4fabb386 100644 --- a/doc/pair_reax_c.html +++ b/doc/pair_reax_c.html @@ -148,6 +148,10 @@ performed. This can be used when the reax/c style is used as part of the hybrid pair style. The NULL values are placeholders for atom types that will be used with other potentials.

+

IMPORTANT NOTE: Currently the reax/c pair style cannot be used as part +of the hybrid pair style. Some additional work still need to be +done to enable this. +

As an example, say your LAMMPS simulation has 4 atom types and the elements are ordered as C, H, O, N in the ffield file. If you want the LAMMPS atom type 1 and 2 to be C, type 3 to be N, and type 4 to be diff --git a/doc/pair_reax_c.txt b/doc/pair_reax_c.txt index cf51eff8a2..4fde669ed8 100644 --- a/doc/pair_reax_c.txt +++ b/doc/pair_reax_c.txt @@ -144,6 +144,10 @@ performed. This can be used when the {reax/c} style is used as part of the {hybrid} pair style. The NULL values are placeholders for atom types that will be used with other potentials. +IMPORTANT NOTE: Currently the reax/c pair style cannot be used as part +of the {hybrid} pair style. Some additional work still need to be +done to enable this. + As an example, say your LAMMPS simulation has 4 atom types and the elements are ordered as C, H, O, N in the {ffield} file. If you want the LAMMPS atom type 1 and 2 to be C, type 3 to be N, and type 4 to be