40 lines
755 B
Plaintext
40 lines
755 B
Plaintext
# Rhodopsin model
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package intel * mixed balance $b
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package omp *
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suffix $s
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variable x index 4
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variable y index 2
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variable z index 2
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units real
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neigh_modify delay 5 every 1
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atom_style full
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atom_modify map hash
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bond_style harmonic
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angle_style charmm
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dihedral_style charmm
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improper_style harmonic
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pair_style lj/charmm/coul/long 8.0 10.0
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pair_modify mix arithmetic
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kspace_style pppm 1e-4
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read_data ../../bench/data.rhodo
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replicate $x $y $z
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fix 1 all shake 0.0001 5 0 m 1.0 a 232
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fix 2 all npt temp 300.0 300.0 100.0 &
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z 0.0 0.0 1000.0 mtk no pchain 0 tchain 1
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special_bonds charmm
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thermo 50
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thermo_style multi
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timestep 2.0
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run 10
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run 100
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