24 lines
558 B
Plaintext
24 lines
558 B
Plaintext
#Roy-Maroncelli BMI-PF6 + carbon
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pair_modify mix arithmetic
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pair_coeff 1 1 0.61185 4.38
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pair_coeff 2 2 0.08604 3.41
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pair_coeff 3 3 0.43738 5.04
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pair_coeff 4 4 1.12572 5.06
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pair_coeff 5 5 0.05497 3.37
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bond_coeff 1 200 2.7076
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bond_coeff 2 200 3.8213
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angle_coeff 1 200 116.035
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group BMI type 1 2 3
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fix fx_rattle_BMI BMI shake 1e-4 20 0 b 1 2 a 1
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group bot molecule 641
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group top molecule 642
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group ele union bot top
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group electrolyte type 1 2 3 4
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group carbon type 5
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group carbon_neutral subtract carbon ele
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neigh_modify exclude group carbon carbon_neutral
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