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Updated fix reax/c/bonds command to remove time averaging. Update the pair_coeff command to use chemical symbols instead of integers

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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9561 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
athomps
2013-03-04 19:42:18 +00:00
parent 3ae5083560
commit 9659cf6739
7 changed files with 7 additions and 7 deletions
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2
examples/reax/AB/in.AB
View File

@ -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

2
examples/reax/Au_O/in.AuO
View File

@ -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

2
examples/reax/CHO/in.CHO
View File

@ -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

2
examples/reax/Fe_O_H/in.FeOH3
View File

@ -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

2
examples/reax/RDX/in.RDX
View File

@ -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

2
examples/reax/V_O_H/in.VOH
View File

@ -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

2
examples/reax/Zn_O_H/in.ZnOH2
View File

@ -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