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lammps/examples/accelerate/in.phosphate
96e3b7be5585lammm-master

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in.phosphate
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# GI-System
variable x index 1
variable y index 1
variable z index 1
variable t index 100
units metal
atom_style charge
read_data data.phosphate
replicate $x $y $z
pair_style lj/cut/coul/long 15.0
pair_coeff 1 1 0.0 0.29
pair_coeff 1 2 0.0 0.29
pair_coeff 1 3 0.000668 2.5738064
pair_coeff 2 2 0.0 0.29
pair_coeff 2 3 0.004251 1.91988674
pair_coeff 3 3 0.012185 2.91706967
kspace_style pppm 1e-5
neighbor 2.0 bin
thermo 100
timestep 0.001
fix 1 all npt temp 400 400 0.01 iso 1000.0 1000.0 1.0
run $t
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