38 lines
759 B
Plaintext
38 lines
759 B
Plaintext
#
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# enable GPU package from within the input:
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package gpu 0 pair/only on
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suffix gpu
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units real
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neighbor 2.5 bin
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neigh_modify delay 1 every 1
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atom_style full
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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 10
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pair_modify mix arithmetic
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special_bonds charmm
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read_data data.deca-ala-solv
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group peptide id <= 103
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fix rigidh all shake 1e-6 100 1000 t 1 2 3 4 5 a 23
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thermo 100
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thermo_style multi
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timestep 2.0
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kspace_style pppm 1e-5
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fix ensemble all npt temp 300.0 300.0 100.0 iso 1.0 1.0 1000.0 drag 0.2
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# IMD setup.
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fix comm peptide imd 5678 unwrap on trate 10
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run 5000000
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