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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
86 lines
3.8 KiB
Text
86 lines
3.8 KiB
Text
PSF
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1 !NTITLE
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Conversion from AMBER PARMTOP ::MOL
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17 !NATOM
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1 MOL01 1 MOL O1 o -0.54137 16.00000 0
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2 MOL01 1 MOL C2 c 0.45857 12.01000 0
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3 MOL01 1 MOL C1 c31 0.00588 12.01000 0
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4 MOL01 1 MOL H9 hc1 0.01000 1.00800 0
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5 MOL01 1 MOL H10 hc1 0.01000 1.00800 0
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6 MOL01 1 MOL C6 c32 0.01298 12.01000 0
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7 MOL01 1 MOL H7 hc2 0.00415 1.00800 0
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8 MOL01 1 MOL H8 hc2 0.00415 1.00800 0
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9 MOL01 1 MOL C5 c33 -0.00517 12.01000 0
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10 MOL01 1 MOL H5 hc3 -0.00317 1.00800 0
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11 MOL01 1 MOL H6 hc3 -0.00317 1.00800 0
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12 MOL01 1 MOL C4 c32 0.01298 12.01000 0
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13 MOL01 1 MOL H3 hc2 0.00415 1.00800 0
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14 MOL01 1 MOL H4 hc2 0.00415 1.00800 0
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15 MOL01 1 MOL C3 c31 0.00588 12.01000 0
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16 MOL01 1 MOL H1 hc1 0.01000 1.00800 0
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17 MOL01 1 MOL H2 hc1 0.01000 1.00800 0
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17 !NBOND
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3 4 3 5 6 7 6 8
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9 10 9 11 12 13 12 14
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15 16 15 17 1 2 2 3
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2 15 3 6 6 9 9 12
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12 15
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33 !NTHETA
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2 3 4 2 3 5 2 15 16
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2 15 17 3 6 7 3 6 8
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4 3 5 4 3 6 5 3 6
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6 9 10 6 9 11 7 6 8
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7 6 9 8 6 9 9 12 13
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9 12 14 10 9 11 10 9 12
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11 9 12 12 15 16 12 15 17
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13 12 14 13 12 15 14 12 15
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16 15 17 1 2 3 1 2 15
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2 3 6 2 15 12 3 2 15
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3 6 9 6 9 12 9 12 15
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59 !NPHI
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1 2 3 4 1 2 3 4
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1 2 3 5 1 2 3 5
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1 2 15 16 1 2 15 16
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1 2 15 16 1 2 15 17
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1 2 15 17 1 2 15 17
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2 3 6 7 2 3 6 8
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2 15 12 13 2 15 12 14
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3 2 15 16 3 2 15 17
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3 6 9 10 3 6 9 11
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4 3 2 15 4 3 6 7
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4 3 6 8 4 3 6 9
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5 3 2 15 5 3 6 7
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5 3 6 8 5 3 6 9
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6 9 12 13 6 9 12 14
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7 6 9 10 7 6 9 11
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7 6 9 12 8 6 9 10
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8 6 9 11 8 6 9 12
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9 12 15 16 9 12 15 17
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10 9 12 13 10 9 12 14
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10 9 12 15 11 9 12 13
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11 9 12 14 11 9 12 15
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13 12 15 16 13 12 15 17
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14 12 15 16 14 12 15 17
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1 2 3 6 1 2 15 12
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2 3 6 9 2 15 12 9
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3 2 15 12 3 6 9 12
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3 6 9 12 3 6 9 12
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6 3 2 15 6 9 12 15
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6 9 12 15 6 9 12 15
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1 2 15 3
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0 !NIMPHI
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0 !NDON
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0 !NACC
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0 !NNB
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0 !NGRP
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