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change expect data (probably) because of ambertools version change
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@keisuke-yanagisawa
keisuke-yanagisawa committed May 3, 2024
1 parent 6ba940f commit 4f5f248
Showing 1 changed file with 7 additions and 7 deletions.
14 changes: 7 additions & 7 deletions script/test_data/tripeptide_A11.parm7
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Original file line number Diff line number Diff line change
@@ -1,11 +1,11 @@
%VERSION VERSION_STAMP = V0001.000 DATE = 04/19/23 06:00:55
%VERSION VERSION_STAMP = V0001.000 DATE = 05/03/24 21:34:13
%FLAG TITLE
%FORMAT(20a4)
default_name
%FLAG POINTERS
%FORMAT(10I8)
4527 16 4477 43 162 49 266 86 0 0
6471 1476 43 49 86 31 56 54 22 0
6471 1476 43 49 86 31 56 54 22 1
0 0 0 0 0 0 0 1 23 0
0
%FLAG ATOM_NAME
Expand Down Expand Up @@ -3443,9 +3443,9 @@ H2 O H1 H2 O H1 H2
87 88 89 90 91 104 118 133 92 93
94 95 96 97 98 99 100 101 102 103
104 105 119 134 106 107 108 109 110 111
112 113 114 115 116 117 118 119 120 135
112 113 114 115 116 117 118 119 120 -1
121 122 123 124 125 126 127 128 129 130
131 132 133 134 135 136
131 132 133 134 -1 136
%FLAG RESIDUE_LABEL
%FORMAT(20a4)
MET ASP LYS A11 A11 A11 A11 A11 A11 WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT
Expand Down Expand Up @@ -6132,13 +6132,13 @@ WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT
0
%FLAG HBOND_ACOEF
%FORMAT(5E16.8)

0.00000000E+00
%FLAG HBOND_BCOEF
%FORMAT(5E16.8)

0.00000000E+00
%FLAG HBCUT
%FORMAT(5E16.8)

0.00000000E+00
%FLAG AMBER_ATOM_TYPE
%FORMAT(20a4)
N3 H H H CX HP 2C HC HC 2C H1 H1 S CT H1 H1 H1 C O N
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