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icomse / OSU_2022_mdmc_forcefields Public

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OSU_2022_mdmc_forcefields

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justonebutane.gro

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7 lines (7 loc) · 324 Bytes

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OSU_2022_mdmc_forcefields

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justonebutane.gro

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7 lines (7 loc) · 324 Bytes

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Pure Water

4

1BUT C1 1 0.804 0.992 0.993 0.0151 -0.0254 -0.0275

1BUT C2 2 0.946 1.044 1.014 -0.4655 -0.1663 -0.1804

1BUT C3 3 1.057 0.946 0.985 -0.2127 0.4657 0.5009

1BUT C4 4 1.194 1.017 1.007 0.6176 -0.2539 -0.2715

5.00000 5.00000 5.00000

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