From 9659cf67395bf9d61720f81c848c51f1c5087c0a Mon Sep 17 00:00:00 2001 From: athomps <athomps@f3b2605a-c512-4ea7-a41b-209d697bcdaa> Date: Mon, 4 Mar 2013 19:42:18 +0000 Subject: [PATCH] Updated fix reax/c/bonds command to remove time averaging. Update the pair_coeff command to use chemical symbols instead of integers git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9561 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- examples/reax/AB/in.AB | 2 +- examples/reax/Au_O/in.AuO | 2 +- examples/reax/CHO/in.CHO | 2 +- examples/reax/Fe_O_H/in.FeOH3 | 2 +- examples/reax/RDX/in.RDX | 2 +- examples/reax/V_O_H/in.VOH | 2 +- examples/reax/Zn_O_H/in.ZnOH2 | 2 +- 7 files changed, 7 insertions(+), 7 deletions(-) diff --git a/examples/reax/AB/in.AB b/examples/reax/AB/in.AB index a7f1ae33ee..4c48250de5 100644 --- a/examples/reax/AB/in.AB +++ b/examples/reax/AB/in.AB @@ -7,7 +7,7 @@ atom_style charge read_data data.AB pair_style reax/c lmp_control -pair_coeff * * ffield.reax.AB 1 4 3 +pair_coeff * * ffield.reax.AB H B N neighbor 2 bin neigh_modify every 10 delay 0 check no diff --git a/examples/reax/Au_O/in.AuO b/examples/reax/Au_O/in.AuO index 2e385f8c98..2e7e5dc001 100644 --- a/examples/reax/Au_O/in.AuO +++ b/examples/reax/Au_O/in.AuO @@ -7,7 +7,7 @@ atom_style charge read_data data.AuO pair_style reax/c lmp_control -pair_coeff * * ffield.reax.AuO 2 3 +pair_coeff * * ffield.reax.AuO O Au neighbor 2 bin neigh_modify every 10 delay 0 check no diff --git a/examples/reax/CHO/in.CHO b/examples/reax/CHO/in.CHO index 021e5fdc42..668be5eee0 100644 --- a/examples/reax/CHO/in.CHO +++ b/examples/reax/CHO/in.CHO @@ -7,7 +7,7 @@ atom_style charge read_data data.CHO pair_style reax/c lmp_control -pair_coeff * * ffield.reax.cho 2 1 3 +pair_coeff * * ffield.reax.cho H C O neighbor 2 bin neigh_modify every 10 delay 0 check no diff --git a/examples/reax/Fe_O_H/in.FeOH3 b/examples/reax/Fe_O_H/in.FeOH3 index 2a7e13fb98..71987a1398 100644 --- a/examples/reax/Fe_O_H/in.FeOH3 +++ b/examples/reax/Fe_O_H/in.FeOH3 @@ -7,7 +7,7 @@ atom_style charge read_data data.FeOH3 pair_style reax/c lmp_control -pair_coeff * * ffield.reax.Fe_O_C_H 2 3 4 +pair_coeff * * ffield.reax.Fe_O_C_H H O Fe neighbor 2 bin neigh_modify every 10 delay 0 check no diff --git a/examples/reax/RDX/in.RDX b/examples/reax/RDX/in.RDX index bdab6de560..d8f5e58665 100644 --- a/examples/reax/RDX/in.RDX +++ b/examples/reax/RDX/in.RDX @@ -7,7 +7,7 @@ atom_style charge read_data data.RDX pair_style reax/c lmp_control -pair_coeff * * ffield.reax.rdx 2 1 3 4 +pair_coeff * * ffield.reax.rdx H C O N neighbor 2 bin neigh_modify every 10 delay 0 check no diff --git a/examples/reax/V_O_H/in.VOH b/examples/reax/V_O_H/in.VOH index 16eb547fce..42fe337647 100644 --- a/examples/reax/V_O_H/in.VOH +++ b/examples/reax/V_O_H/in.VOH @@ -7,7 +7,7 @@ atom_style charge read_data data.VOH pair_style reax/c lmp_control -pair_coeff * * ffield.reax.V_O_C_H 2 1 3 4 +pair_coeff * * ffield.reax.V_O_C_H H C O V neighbor 2 bin neigh_modify every 10 delay 0 check no diff --git a/examples/reax/Zn_O_H/in.ZnOH2 b/examples/reax/Zn_O_H/in.ZnOH2 index fe4c3395a4..ed2c4d2f36 100644 --- a/examples/reax/Zn_O_H/in.ZnOH2 +++ b/examples/reax/Zn_O_H/in.ZnOH2 @@ -7,7 +7,7 @@ atom_style charge read_data data.ZnOH2 pair_style reax/c lmp_control -pair_coeff * * ffield.reax.ZnOH 1 2 3 +pair_coeff * * ffield.reax.ZnOH H O Zn neighbor 2 bin neigh_modify every 10 delay 0 check no -- GitLab