28 lines
534 B
Plaintext
28 lines
534 B
Plaintext
timer off
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atom_style full
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# set up dummy styles to be able to read data file and skip force field data.
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pair_style zero 5.0 nocoeff
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bond_style zero nocoeff
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angle_style zero nocoeff
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dihedral_style zero nocoeff
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improper_style zero nocoeff
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read_data peptide.data
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# apply an offset of 3 to all molecule ids
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variable mid atom mol+3
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set group all mol v_mid
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info all
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# turn off all styles, so we get a clean data file
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pair_style none
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bond_style none
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angle_style none
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dihedral_style none
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improper_style none
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write_data new.data noinit
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