Add inputs with field

This commit is contained in:
Stan Moore
2021-10-13 13:08:08 -06:00
parent 67673a6055
commit 727a028a6f
3 changed files with 61 additions and 1 deletions

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@ -19,7 +19,7 @@ neigh_modify every 1 delay 0 check yes
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 400
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
timestep 0.5

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@ -0,0 +1,30 @@
# ACKS2 Water, CITE: Achtyl et al., Nat. Comm., 6 6539 (2015)
boundary p p s
units real
atom_style charge
read_data data.water
variable x index 1
variable y index 1
variable z index 1
replicate $x $y $z
pair_style reaxff NULL safezone 3.0 mincap 150
pair_coeff * * acks2_ff.water O H
neighbor 0.5 bin
neigh_modify every 1 delay 0 check yes
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 2 all nvt temp 300 300 50.0
fix 3 all efield 0.0 0.0 1.0
timestep 0.5
thermo 10
thermo_style custom step temp press density vol
run 20

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@ -0,0 +1,30 @@
# QEq Water, CITE: Achtyl et al., Nat. Comm., 6 6539 (2015)
boundary p p s
units real
atom_style charge
read_data data.water
variable x index 1
variable y index 1
variable z index 1
replicate $x $y $z
pair_style reaxff NULL safezone 3.0 mincap 150
pair_coeff * * qeq_ff.water O H
neighbor 0.5 bin
neigh_modify every 1 delay 0 check yes
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 2 all nvt temp 300 300 50.0
fix 3 all efield 0.0 0.0 1.0
timestep 0.5
thermo 10
thermo_style custom step temp press density vol
run 20