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This commit is contained in:
Axel Kohlmeyer
2021-10-13 18:25:13 -04:00
parent 547b9850b9
commit c8dc6c5010
4 changed files with 7 additions and 7 deletions
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2
examples/reaxff/water/in.water.acks2
View File

@ -24,6 +24,6 @@ fix 2 all nvt temp 300 300 50.0
timestep 0.5 timestep 0.5
thermo 10 thermo 10
thermo_style custom step temp press density vol thermo_style custom step temp press density vol
run 20 run 20

4
examples/reaxff/water/in.water.acks2.field
View File

@ -22,10 +22,10 @@ velocity all create 300.0 4928459 rot yes dist gaussian
fix 1 all acks2/reaxff 1 0.0 10.0 1.0e-6 reaxff maxiter 1000 fix 1 all acks2/reaxff 1 0.0 10.0 1.0e-6 reaxff maxiter 1000
fix 2 all nvt temp 300 300 50.0 fix 2 all nvt temp 300 300 50.0
fix 3 all efield 0.0 0.0 1.0 fix 3 all efield 0.0 0.0 1.0
fix 4 all wall/reflect zlo EDGE zhi EDGE fix 4 all wall/reflect zlo EDGE zhi EDGE
timestep 0.5 timestep 0.5
thermo 10 thermo 10
thermo_style custom step temp press density vol thermo_style custom step temp press density vol
run 20 run 20

2
examples/reaxff/water/in.water.qeq
View File

@ -24,6 +24,6 @@ fix 2 all nvt temp 300 300 50.0
timestep 0.5 timestep 0.5
thermo 10 thermo 10
thermo_style custom step temp press density vol thermo_style custom step temp press density vol
run 20 run 20

6
examples/reaxff/water/in.water.qeq.field
View File

@ -21,11 +21,11 @@ velocity all create 300.0 4928459 rot yes dist gaussian
fix 1 all qeq/reaxff 1 0.0 10.0 1.0e-6 reaxff maxiter 400 fix 1 all qeq/reaxff 1 0.0 10.0 1.0e-6 reaxff maxiter 400
fix 2 all nvt temp 300 300 50.0 fix 2 all nvt temp 300 300 50.0
fix 3 all efield 0.0 0.0 1.0 fix 3 all efield 0.0 0.0 1.0
fix 4 all wall/reflect zlo EDGE zhi EDGE fix 4 all wall/reflect zlo EDGE zhi EDGE
timestep 0.5 timestep 0.5
thermo 10 thermo 10
thermo_style custom step temp press density vol thermo_style custom step temp press density vol
run 20 run 20