diff test-data/cid1.prmtop @ 0:3de1359b86cc draft default tip

"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
author chemteam
date Thu, 27 Jan 2022 17:17:54 +0000
parents
children
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--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/cid1.prmtop	Thu Jan 27 17:17:54 2022 +0000
@@ -0,0 +1,402 @@
+%VERSION  VERSION_STAMP = V0001.000  DATE = 11/24/21  10:22:01                  
+%FLAG TITLE                                                                     
+%FORMAT(20a4)                                                                   
+default_name                                                                    
+%FLAG POINTERS                                                                  
+%FORMAT(10I8)                                                                   
+      42      11      20      24      46      33      89      56       0       0
+     240       1      24      33      56      23      41      20      17       0
+       0       0       0       0       0       0       0       0      42       0
+       0
+%FLAG ATOM_NAME                                                                 
+%FORMAT(20a4)                                                                   
+C1  C2  C3  C4  C5  C6  C7  C8  C9  C10 C11 C12 C13 C14 C15 C16 N17 N18 N19 N20 
+O21 CL22H23 H24 H25 H26 H27 H28 H29 H30 H31 H32 H33 H34 H35 H36 H37 H38 H39 H40 
+H41 H42 
+%FLAG CHARGE                                                                    
+%FORMAT(5E16.8)                                                                 
+ -4.30592949E+00 -1.43956170E+00 -1.23911640E+00  8.03967876E+00  7.94856726E+00
+ -1.60902909E+00 -5.47762338E+00 -1.52338428E+00 -4.18930677E+00  1.31874785E+01
+ -1.81129662E+00  1.98258624E+00  3.58614864E+00 -1.83498561E+00  1.45960623E+00
+  1.80400770E+00 -1.16804943E+01 -2.82627873E+00 -1.06946679E+01 -1.25260090E+01
+ -1.19556510E+01 -3.71734920E-01  3.07956870E+00  2.51467740E+00  3.29823630E+00
+  9.49381830E-01  7.12491930E-01  3.55334850E+00  1.61631801E+00  1.61631801E+00
+  1.88965251E+00  1.88965251E+00  2.61854451E+00  1.88965251E+00  2.01114058E+00
+  2.01114058E+00  2.01114058E+00  1.27009431E+00  1.27009431E+00  5.51589021E+00
+  5.87669175E+00  8.14172364E+00
+%FLAG ATOMIC_NUMBER                                                             
+%FORMAT(10I8)                                                                   
+       6       6       6       6       6       6       6       6       6       6
+       6       6       6       6       6       6       7       7       7       7
+       8      17       1       1       1       1       1       1       1       1
+       1       1       1       1       1       1       1       1       1       1
+       1       1
+%FLAG MASS                                                                      
+%FORMAT(5E16.8)                                                                 
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+  1.20100000E+01  1.20100000E+01  1.20100000E+01  1.20100000E+01  1.20100000E+01
+  1.20100000E+01  1.20100000E+01  1.20100000E+01  1.20100000E+01  1.20100000E+01
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+  1.00800000E+00  1.00800000E+00  1.00800000E+00  1.00800000E+00  1.00800000E+00
+  1.00800000E+00  1.00800000E+00  1.00800000E+00  1.00800000E+00  1.00800000E+00
+  1.00800000E+00  1.00800000E+00  1.00800000E+00  1.00800000E+00  1.00800000E+00
+  1.00800000E+00  1.00800000E+00
+%FLAG ATOM_TYPE_INDEX                                                           
+%FORMAT(10I8)                                                                   
+       1       1       1       1       1       1       1       1       1       1
+       2       2       2       2       2       2       3       3       3       3
+       4       5       6       6       6       7       7       7       8       8
+       9       9       9       8       9       9       9      10      10      11
+      11      11
+%FLAG NUMBER_EXCLUDED_ATOMS                                                     
+%FORMAT(10I8)                                                                   
+       9      12      11       7       9       8      14       7      10      10
+      16      15      20      14       8      10       3       6       5      10
+       1       2       2       1       1       1       1       1       4       3
+       2       1       2       2       3       2       1       2       1       1
+       1       1
+%FLAG NONBONDED_PARM_INDEX                                                      
+%FORMAT(10I8)                                                                   
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+      56       2       3       5       8      12      17      23      30      38
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+      47      48      49      50      51      52      53      54      55      65
+      56      57      58      59      60      61      62      63      64      65
+      66
+%FLAG RESIDUE_LABEL                                                             
+%FORMAT(20a4)                                                                   
+UNL 
+%FLAG RESIDUE_POINTER                                                           
+%FORMAT(10I8)                                                                   
+       1
+%FLAG BOND_FORCE_CONSTANT                                                       
+%FORMAT(5E16.8)                                                                 
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+%FLAG BOND_EQUIL_VALUE                                                          
+%FORMAT(5E16.8)                                                                 
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+%FLAG ANGLE_FORCE_CONSTANT                                                      
+%FORMAT(5E16.8)                                                                 
+  3.92000000E+01  3.92000000E+01  3.94000000E+01  4.86000000E+01  7.42000000E+01
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+%FLAG ANGLE_EQUIL_VALUE                                                         
+%FORMAT(5E16.8)                                                                 
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+%FLAG DIHEDRAL_FORCE_CONSTANT                                                   
+%FORMAT(5E16.8)                                                                 
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+  5.00000000E-01  7.00000000E-01  4.80000000E+00  1.10000000E+00  1.05000000E+01
+%FLAG DIHEDRAL_PERIODICITY                                                      
+%FORMAT(5E16.8)                                                                 
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+%FLAG DIHEDRAL_PHASE                                                            
+%FORMAT(5E16.8)                                                                 
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+%FLAG SCEE_SCALE_FACTOR                                                         
+%FORMAT(5E16.8)                                                                 
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+%FLAG SCNB_SCALE_FACTOR                                                         
+%FORMAT(5E16.8)                                                                 
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+%FLAG SOLTY                                                                     
+%FORMAT(5E16.8)                                                                 
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+%FLAG LENNARD_JONES_ACOEF                                                       
+%FORMAT(5E16.8)                                                                 
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+%FLAG LENNARD_JONES_BCOEF                                                       
+%FORMAT(5E16.8)                                                                 
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+%FLAG BONDS_INC_HYDROGEN                                                        
+%FORMAT(10I8)                                                                   
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+      87       9      15      81      17      12      78      20       9      75
+      20       6      72      22       3      69      23       0      66      23
+%FLAG BONDS_WITHOUT_HYDROGEN                                                    
+%FORMAT(10I8)                                                                   
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+%FLAG ANGLES_INC_HYDROGEN                                                       
+%FORMAT(10I8)                                                                   
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+%FLAG ANGLES_WITHOUT_HYDROGEN                                                   
+%FORMAT(10I8)                                                                   
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+%FLAG DIHEDRALS_INC_HYDROGEN                                                    
+%FORMAT(10I8)                                                                   
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+      15      24     -51    -117      19      21      81     -15     -51      19
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+      21      24      -6     -72      19       0      18      -3     -69      19
+      66       0      -9      -3      19
+%FLAG DIHEDRALS_WITHOUT_HYDROGEN                                                
+%FORMAT(10I8)                                                                   
+      51      15      21      63       6      51      24      27      54       9
+      51      24      27      60       9      45      39      36      57       2
+      45      54      27      60       8      39      30     -33      57       2
+      39      36      57      42       2      36      18      12      48       5
+      36      39      45      54       2      33      30     -39      36      11
+      33      30     -39      36      12      33      30     -39      36      13
+      33      30      39      45      11      33      30     -39      45      12
+      33      30     -39      45      13      33      57     -36      39       2
+      30      33     -57      36       2      30      33      57      42       2
+      30      39     -36      57       2      30      39      45      54       2
+      27      54      45      39      14      27      54     -45      39       1
+      27      54     -45      39      15      27      54     -45      39      16
+      24       6      21      63       6      24      27      54      45       8
+      21       6      24      27       6      21       6     -24      51       6
+      21      15     -51      24       4      18      36      39      30       2
+      18      36      39      45       2      18      36      57      33      17
+      18      36     -57      33       2      18      36      57      42      17
+      18      36     -57      42       2      15      21      -6      24       6
+      15      51      24      27       4      12      18      36      39       1
+      12      18      36      57       1       9       0       3      18       5
+       9      48     -12      18      18       6      21     -15      51       6
+       6      24      27      54       9       6      24      27      60       9
+       6      24     -51      15       4       3       0       9      48       5
+       3      18     -12      48       5       3      18      36      39       1
+       3      18      36      57       1       0       3      18      12       5
+       0       3      18      36       5       0       9     -48      12      18
+      24      54     -27     -60      20      27       6     -24     -51      19
+       6      15     -21     -63      19       3      12     -18     -36      19
+%FLAG EXCLUDED_ATOMS_LIST                                                       
+%FORMAT(10I8)                                                                   
+       2       4       5       7      13      17      23      24      26       4
+       5       7      13      14      17      20      23      24      26      27
+      33       6       8       9      10      18      19      21      22      25
+      28      40       5       7      17      23      24      26      27       7
+      13      14      17      20      24      26      27      33       8       9
+      10      18      22      25      28      40      11      12      13      14
+      15      16      17      20      23      24      27      33      34      42
+       9      10      18      22      25      28      40      10      16      18
+      19      21      22      25      28      40      41      14      16      18
+      19      21      25      38      39      40      41      12      13      14
+      15      16      19      20      29      30      31      32      33      34
+      38      39      42      13      14      15      16      20      29      30
+      31      32      33      34      35      36      37      42      14      15
+      16      17      19      20      24      27      29      30      31      32
+      33      34      35      36      37      38      39      42      15      16
+      19      20      29      30      31      32      33      34      38      39
+      41      42      20      31      32      33      35      36      37      42
+      19      20      21      29      30      33      34      38      39      41
+      23      26      27      19      21      22      25      28      40      21
+      34      38      39      41      29      30      31      32      33      34
+      35      36      37      42      41      25      28      24      26       0
+       0       0       0      40      30      31      32      34      31      32
+      34      32      42      42      34      42      38      39      36      37
+      42      37      42      42      39      41      41       0       0       0
+%FLAG HBOND_ACOEF                                                               
+%FORMAT(5E16.8)                                                                 
+
+%FLAG HBOND_BCOEF                                                               
+%FORMAT(5E16.8)                                                                 
+
+%FLAG HBCUT                                                                     
+%FORMAT(5E16.8)                                                                 
+
+%FLAG AMBER_ATOM_TYPE                                                           
+%FORMAT(20a4)                                                                   
+ca  ca  cc  ca  ca  cd  ca  cc  cd  c   c3  c3  c3  c3  c3  c3  nb  na  n   n4  
+o   cl  ha  ha  ha  h4  h4  h4  hc  hc  hx  hx  hx  hc  hx  hx  hx  h1  h1  hn  
+hn  hn  
+%FLAG TREE_CHAIN_CLASSIFICATION                                                 
+%FORMAT(20a4)                                                                   
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+BLA BLA 
+%FLAG JOIN_ARRAY                                                                
+%FORMAT(10I8)                                                                   
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0
+%FLAG IROTAT                                                                    
+%FORMAT(10I8)                                                                   
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0
+%FLAG RADIUS_SET                                                                
+%FORMAT(1a80)                                                                   
+modified Bondi radii (mbondi)                                                   
+%FLAG RADII                                                                     
+%FORMAT(5E16.8)                                                                 
+  1.70000000E+00  1.70000000E+00  1.70000000E+00  1.70000000E+00  1.70000000E+00
+  1.70000000E+00  1.70000000E+00  1.70000000E+00  1.70000000E+00  1.70000000E+00
+  1.70000000E+00  1.70000000E+00  1.70000000E+00  1.70000000E+00  1.70000000E+00
+  1.70000000E+00  1.55000000E+00  1.55000000E+00  1.55000000E+00  1.55000000E+00
+  1.50000000E+00  1.70000000E+00  1.30000000E+00  1.30000000E+00  1.30000000E+00
+  1.30000000E+00  1.30000000E+00  1.30000000E+00  1.30000000E+00  1.30000000E+00
+  1.30000000E+00  1.30000000E+00  1.30000000E+00  1.30000000E+00  1.30000000E+00
+  1.30000000E+00  1.30000000E+00  1.30000000E+00  1.30000000E+00  1.30000000E+00
+  1.30000000E+00  1.30000000E+00
+%FLAG SCREEN                                                                    
+%FORMAT(5E16.8)                                                                 
+  7.20000000E-01  7.20000000E-01  7.20000000E-01  7.20000000E-01  7.20000000E-01
+  7.20000000E-01  7.20000000E-01  7.20000000E-01  7.20000000E-01  7.20000000E-01
+  7.20000000E-01  7.20000000E-01  7.20000000E-01  7.20000000E-01  7.20000000E-01
+  7.20000000E-01  7.90000000E-01  7.90000000E-01  7.90000000E-01  7.90000000E-01
+  8.50000000E-01  8.00000000E-01  8.50000000E-01  8.50000000E-01  8.50000000E-01
+  8.50000000E-01  8.50000000E-01  8.50000000E-01  8.50000000E-01  8.50000000E-01
+  8.50000000E-01  8.50000000E-01  8.50000000E-01  8.50000000E-01  8.50000000E-01
+  8.50000000E-01  8.50000000E-01  8.50000000E-01  8.50000000E-01  8.50000000E-01
+  8.50000000E-01  8.50000000E-01
+%FLAG IPOL                                                                      
+%FORMAT(1I8)                                                                    
+       0