15 lines
329 B
Plaintext
15 lines
329 B
Plaintext
# SPC/E water (kJ/mol, A, deg)
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ATOMS
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# type m/uma q/e pot pars
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Ow Ow 15.999 -0.8476 lj 3.1655 0.6503
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Hw Hw 1.008 0.4238 lj 1.0000 0.0000
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BONDS
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# i j pot re/A ka/kJmol-1
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Ow Hw cons 1.000 4331.53
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ANGLES
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# i j k pot th/deg ka/kjmol-1
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Hw Ow Hw cons 109.47 317.57
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