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f279975b0b
Include a bigger qm/mm example with link atom to check in the future possible changes to the topology building/reorganization/ blah blah blah ;-) svn-origin-rev: 3416
44 lines
2.1 KiB
Text
44 lines
2.1 KiB
Text
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BONDS
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CTL2 HAL2 309.00 1.111 ! alkanes, 4/98
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CTL3 HAL3 322.00 1.111 ! alkanes, 4/98
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CTL2 CTL2 222.500 1.530 ! alkanes, 3/92
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CTL2 CTL3 222.500 1.528 ! alkanes, 3/92
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ANGLES
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HAL2 CTL2 HAL2 35.500 109.00 5.40 1.80200 ! alkane, 3/92
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HAL3 CTL3 HAL3 35.500 108.40 5.40 1.80200 ! alkane, 3/92
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HAL3 CTL3 HAL3 35.500 108.40 5.40 1.80200 ! alkane, 3/92
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HAL2 CTL2 CTL3 34.600 110.10 22.53 2.179 ! alkane, 4/98
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CTL2 CTL2 CTL3 58.000 115.00 8.00 2.561 ! alkane, 3/92
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CTL2 CTL2 CTL2 58.000 115.00 8.00 2.561 ! alkane, 3/92
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HAL3 CTL3 CTL2 34.600 110.10 22.53 2.179 ! alkane, 4/98
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HAL2 CTL2 CTL2 26.500 110.10 22.53 2.179 ! alkane, 4/98
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DIHEDRALS
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CTL3 CTL2 CTL2 CTL3 0.10 2 180.00 ! alkane, 4/98, adm jr., lower butane gauche conformer
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CTL3 CTL2 CTL2 CTL3 0.15 4 0.00 ! alkane, 4/98, adm jr.
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CTL3 CTL2 CTL2 CTL3 0.10 6 180.00 ! alkane, 4/98, adm jr.
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CTL2 CTL2 CTL2 CTL2 0.10 2 180.00 ! alkane, 4/98, adm jr., lower butane gauche conformer
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CTL2 CTL2 CTL2 CTL2 0.15 4 0.00 ! alkane, 4/98, adm jr.
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CTL2 CTL2 CTL2 CTL2 0.10 6 180.00 ! alkane, 4/98, adm jr.
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CTL3 CTL2 CTL2 CTL2 0.10 2 180.00 ! alkane, 4/98, adm jr., lower butane gauche conformer
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CTL3 CTL2 CTL2 CTL2 0.15 4 0.00 ! alkane, 4/98, adm jr.
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CTL3 CTL2 CTL2 CTL2 0.10 6 180.00 ! alkane, 4/98, adm jr.
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HAL2 CTL2 CTL3 HAL3 0.1600 3 0.00 ! alkane, 4/98, yin and mackerell
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CTL2 CTL2 CTL3 HAL3 0.1600 3 0.00 ! alkane, 4/98, yin and mackerell
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CTL3 CTL2 CTL2 HAL2 0.1900 3 0.00 ! alkane, 4/98, yin and mackerell
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CTL2 CTL2 CTL2 HAL2 0.1900 3 0.00 ! alkane, 4/98, yin and mackerell
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HAL2 CTL2 CTL2 HAL2 0.1900 3 0.00 ! alkane, 4/98, yin and mackerell
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IMPROPER
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NONBONDED
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HAL2 0.0 -0.028 1.3400 ! alkane, yin and mackerell, 4/98
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HAL3 0.0 -0.024 1.3400 ! alkane, yin and mackerell, 4/98
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CTL2 0.0 -0.0560 2.010 0.0 -0.01 1.9 ! alkane, 4/98, yin, adm jr.
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CTL3 0.0 -0.0780 2.040 0.0 -0.01 1.9 ! alkane, 4/98, yin, adm jr.
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HBOND CUTHB 0.5
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END
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