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399671a66e
possible define a single molecule with PSFs of fragments and explicitly declaring the further terms.. This required a reorganization both of the input sections (sorry about that guys!!) but also in the code handling the reading and post_process of PSF info. Few regtests added and changed the syntax of MOL_SET in MC regtests. Added also a preliminary section of the new free energy method(not working yet). svn-origin-rev: 5958
86 lines
5.4 KiB
Text
86 lines
5.4 KiB
Text
PSF EXT
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1 !NTITLE
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Conversion from AMBER PARMTOP ::ACE
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22 !NATOM
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1 MOL01 1 ACE HH31 HC1 0.143700 1.008 0
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2 MOL01 1 ACE CH3 CT1 -0.518800 12.010 0
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3 MOL01 1 ACE HH32 HC1 0.143700 1.008 0
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4 MOL01 1 ACE HH33 HC1 0.143700 1.008 0
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5 MOL01 1 ACE C C1 0.673100 12.010 0
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6 MOL01 1 ACE O O1 -0.585400 16.000 0
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7 MOL01 2 ALA N N1 -0.493700 14.010 0
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8 MOL01 2 ALA H H11 0.301800 1.008 0
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9 MOL01 2 ALA CA CT2 0.044800 12.010 0
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10 MOL01 2 ALA HA H12 0.022800 1.008 0
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11 MOL01 2 ALA CB CT3 -0.090900 12.010 0
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12 MOL01 2 ALA HB1 HC2 0.042500 1.008 0
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13 MOL01 2 ALA HB2 HC2 0.042500 1.008 0
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14 MOL01 2 ALA HB3 HC2 0.042500 1.008 0
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15 MOL01 2 ALA C C1 0.673100 12.010 0
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16 MOL01 2 ALA O O1 -0.585400 16.000 0
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17 MOL01 3 NME N N1 -0.493700 14.010 0
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18 MOL01 3 NME H H11 0.301800 1.008 0
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19 MOL01 3 NME CH3 CT4 -0.007600 12.010 0
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20 MOL01 3 NME HH31 H13 0.066500 1.008 0
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21 MOL01 3 NME HH32 H13 0.066500 1.008 0
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22 MOL01 3 NME HH33 H13 0.066500 1.008 0
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21 !NBOND
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2 3 2 4 1 2 11 12
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11 13 11 14 9 10 7 8
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19 20 19 21 19 22 17 18
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5 6 5 7 2 5 15 16
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15 17 9 11 9 15 7 9
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17 19
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36 !NTHETA
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5 7 8 4 2 5 3 2 4
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3 2 5 1 2 3 1 2 4
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1 2 5 15 17 18 13 11 14
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12 11 13 12 11 14 10 9 11
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10 9 15 9 11 12 9 11 13
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9 11 14 8 7 9 7 9 10
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21 19 22 20 19 21 20 19 22
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18 17 19 17 19 20 17 19 21
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17 19 22 6 5 7 5 7 9
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2 5 6 2 5 7 16 15 17
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15 17 19 11 9 15 9 15 16
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9 15 17 7 9 11 7 9 15
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45 !NPHI
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6 5 7 8 5 7 9 10
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4 2 5 6 4 2 5 7
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3 2 5 6 3 2 5 7
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2 5 7 8 1 2 5 6
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1 2 5 7 16 15 17 18
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15 17 19 20 15 17 19 21
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15 17 19 22 14 11 9 15
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13 11 9 15 12 11 9 15
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10 9 11 12 10 9 11 13
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10 9 11 14 10 9 15 16
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10 9 15 17 9 15 17 18
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8 7 9 10 8 7 9 11
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8 7 9 15 7 9 11 12
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7 9 11 13 7 9 11 14
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18 17 19 20 18 17 19 21
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18 17 19 22 5 9 7 8
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15 19 17 18 6 5 7 9
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5 7 9 11 5 7 9 15
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2 5 7 9 16 15 17 19
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11 9 15 16 11 9 15 17
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9 15 17 19 7 9 15 16
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7 9 15 17 2 7 5 6
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9 17 15 16
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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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