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One more regtest. Reorganization of themetadynamic section. now all free energy method are contained in a main folder called free_energy. Cleaning the regtest directory of fist, moving the xyz, pot and psf files in correspondingly appropriate directories. few more work on free energy calculations later on.. svn-origin-rev: 5732
36 lines
992 B
Text
36 lines
992 B
Text
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BONDS
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CTL2 HAL2 000.00 1.111
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CTL3 HAL3 000.00 1.111
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CTL2 CTL2 000.000 1.530
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CTL2 CTL3 000.000 1.528
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ANGLES
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HAL2 CTL2 HAL2 00.000 109.00 5.40 1.80200
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HAL3 CTL3 HAL3 00.000 108.40 5.40 1.80200
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HAL3 CTL3 HAL3 00.000 108.40 5.40 1.80200
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HAL2 CTL2 CTL3 00.000 110.10 22.53 2.179
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CTL2 CTL2 CTL3 00.000 115.00 8.00 2.561
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HAL3 CTL3 CTL2 00.000 110.10 22.53 2.179
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HAL2 CTL2 CTL2 00.000 110.10 22.53 2.179
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DIHEDRALS
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CTL3 CTL2 CTL2 CTL3 0.00 2 180.00
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CTL3 CTL2 CTL2 CTL3 0.00 4 0.00
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CTL3 CTL2 CTL2 CTL3 0.00 6 180.00
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HAL2 CTL2 CTL3 HAL3 0.0000 3 0.00
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CTL2 CTL2 CTL3 HAL3 0.0000 3 0.00
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CTL3 CTL2 CTL2 HAL2 0.0000 3 0.00
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HAL2 CTL2 CTL2 HAL2 0.0000 3 0.00
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IMPROPER
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NONBONDED
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HAL2 0.0 -0.000 1.3400
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HAL3 0.0 -0.000 1.3400
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CTL2 0.0 -0.0000 2.010
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CTL3 0.0 -0.0000 2.040
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HBOND CUTHB 0.5
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END
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