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https://github.com/cp2k/cp2k.git
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9b09991d00
energy/forces and virial.. Major rewriting of the routine and heavy cleaning.. Bug fix in stress tensor for shell models (was missing the contribution from shell_i//core_i).. Added two more regtests to check that PBC will be preserved since now on.. Resetted several regtests due to numerics (and to the bug fix for the shell model) svn-origin-rev: 6124
114 lines
7.7 KiB
Text
114 lines
7.7 KiB
Text
PSF EXT
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1 !NTITLE
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Conversion from AMBER PARMTOP ::MOL
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16 !NATOM
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1 MOL01 1 MOL C1 cy -0.046700 12.010 0
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2 MOL01 1 MOL H8 hc 0.046700 1.008 0
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3 MOL01 1 MOL C2 cy -0.046700 12.010 0
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4 MOL01 1 MOL H6 hc 0.046700 1.008 0
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5 MOL01 1 MOL C3 cy -0.046700 12.010 0
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6 MOL01 1 MOL H1 hc 0.046700 1.008 0
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7 MOL01 1 MOL C4 cy -0.046700 12.010 0
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8 MOL01 1 MOL H2 hc 0.046700 1.008 0
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9 MOL01 1 MOL C5 cy -0.046700 12.010 0
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10 MOL01 1 MOL H3 hc 0.046700 1.008 0
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11 MOL01 1 MOL C6 cy -0.046700 12.010 0
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12 MOL01 1 MOL H4 hc 0.046700 1.008 0
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13 MOL01 1 MOL C7 cy -0.046700 12.010 0
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14 MOL01 1 MOL H5 hc 0.046700 1.008 0
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15 MOL01 1 MOL C8 cy -0.046700 12.010 0
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16 MOL01 1 MOL H7 hc 0.046700 1.008 0
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20 !NBOND
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1 2 3 4 5 6 7 8
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9 10 11 12 13 14 15 16
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1 3 1 7 1 11 3 5
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3 13 5 7 5 15 7 9
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9 11 9 15 11 13 13 15
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48 !NTHETA
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1 3 4 1 7 8 1 11 12
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2 1 3 2 1 7 2 1 11
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3 5 6 3 13 14 4 3 5
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4 3 13 5 7 8 5 15 16
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6 5 7 6 5 15 7 9 10
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8 7 9 9 11 12 9 15 16
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10 9 11 10 9 15 11 13 14
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12 11 13 13 15 16 14 13 15
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1 3 5 1 3 13 1 7 5
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1 7 9 1 11 9 1 11 13
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3 1 7 3 1 11 3 5 7
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3 5 15 3 13 11 3 13 15
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5 3 13 5 7 9 5 15 9
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5 15 13 7 1 11 7 5 15
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7 9 11 7 9 15 9 11 13
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9 15 13 11 9 15 11 13 15
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108 !NPHI
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1 3 5 6 1 3 13 14
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1 7 5 6 1 7 9 10
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1 11 9 10 1 11 13 14
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2 1 3 4 2 1 3 5
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2 1 3 13 2 1 7 5
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2 1 7 8 2 1 7 9
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2 1 11 9 2 1 11 12
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2 1 11 13 3 1 7 8
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3 1 11 12 3 5 7 8
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3 5 15 16 3 13 11 12
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3 13 15 16 7 1 3 4
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11 1 3 4 4 3 5 6
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4 3 5 7 4 3 5 15
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4 3 13 11 4 3 13 14
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4 3 13 15 5 3 13 14
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5 7 9 10 5 15 9 10
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5 15 13 14 6 5 3 13
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6 5 7 8 6 5 7 9
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6 5 15 9 6 5 15 13
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6 5 15 16 7 1 11 12
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7 5 15 16 7 9 11 12
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7 9 15 16 11 1 7 8
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8 7 5 15 8 7 9 10
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8 7 9 11 8 7 9 15
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9 11 13 14 9 15 13 14
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10 9 11 12 10 9 11 13
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10 9 15 13 10 9 15 16
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11 9 15 16 11 13 15 16
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12 11 9 15 12 11 13 14
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12 11 13 15 14 13 15 16
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1 3 5 7 1 3 5 15
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1 3 13 11 1 3 13 15
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1 7 5 3 1 7 5 15
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1 7 9 11 1 7 9 15
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1 11 9 7 1 11 9 15
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1 11 13 3 1 11 13 15
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3 1 7 5 3 1 7 9
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3 1 11 9 3 1 11 13
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3 5 7 9 3 5 15 9
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3 5 15 13 3 13 11 9
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3 13 15 5 3 13 15 9
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7 1 3 5 11 1 3 5
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5 3 13 11 5 3 13 15
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11 1 7 5 5 7 9 11
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5 7 9 15 5 15 9 7
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5 15 9 11 5 15 13 11
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7 1 3 13 7 1 11 9
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7 1 11 13 7 5 3 13
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7 5 15 9 7 5 15 13
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7 9 11 13 7 9 15 13
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11 1 7 9 9 7 5 15
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9 11 13 15 9 15 13 11
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11 1 3 13 11 9 15 13
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13 3 5 15 13 11 9 15
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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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