31 lines
803 B
Plaintext
31 lines
803 B
Plaintext
atom_style full
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units real
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bond_style harmonic
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angle_style harmonic
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# Select one file for kspace settings
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include "p3m3dc.settings"
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# include "ew3dc.settings"
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# include "ew2d.settings"
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boundary p p f
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pair_style lj/cut/coul/long 15 12
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processors * * 2
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read_data "cap.data"
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include "mw.settings"
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dump alldump all custom 1000 all.lammpstrj id mol type x y z q
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fix fxnvt electrolyte nvt temp 298.0 298.0 241
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fix fxupdate bot electrode/conp -1.0 1.805132 couple top 1.0 write_inv fix_inv.csv symm on
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compute q ele property/atom q
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compute qtop top reduce sum c_q
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compute qbot bot reduce sum c_q
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compute qall ele reduce sum c_q
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compute ctemp electrolyte temp
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thermo 100
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thermo_style custom step c_ctemp epair etotal c_qtop c_qbot c_qall
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run 200
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