dynamic disulfides are working again in md

[unres.git] / examples / unres / new / MD / DYN_SS / dyn_ss_from_pdb / mchinchio / checkgrad / ss.pdb

diff --git a/examples/unres/new/MD/DYN_SS/dyn_ss_from_pdb/mchinchio/checkgrad/ss.pdb b/examples/unres/new/MD/DYN_SS/dyn_ss_from_pdb/mchinchio/checkgrad/ss.pdb
new file mode 100644 (file)
index 0000000..072c597
--- /dev/null
+++ b/examples/unres/new/MD/DYN_SS/dyn_ss_from_pdb/mchinchio/checkgrad/ss.pdb
@@ -0,0 +1,56 @@
+REMARK time 4389.65                                       ENERGY     7.39026E+00
+SSBOND   1 CYS      4    CYS     13
+ATOM      1  CA  GLY     1      18.887 -10.163 -10.608          0.012
+ATOM      2  CA  ALA     2      18.562  -9.885  -6.834          0.020
+ATOM      3  CB  ALA     2      18.353  -9.134  -6.608          0.009
+ATOM      4  CA  ALA     3      16.754 -11.361  -3.915          0.008
+ATOM      5  CB  ALA     3      16.860 -12.098  -3.836          0.112
+ATOM      6  CA  ALA     4      16.762  -9.897  -0.433          0.060
+ATOM      7  CB  ALA     4      16.145  -9.572  -0.328          0.050
+ATOM      8  CA  CYS     5      15.755 -12.524   2.082          0.002
+ATOM      9  CB  CYS     5      16.051 -13.633   1.487          0.072
+ATOM     10  CA  ALA     6      15.104 -12.916   5.816          0.009
+ATOM     11  CB  ALA     6      14.965 -12.382   6.257          0.010
+ATOM     12  CA  ALA     7      12.233 -15.298   5.159          0.023
+ATOM     13  CB  ALA     7      11.752 -15.096   4.590          0.108
+ATOM     14  CA  ALA     8      12.615 -18.906   4.131          0.042
+ATOM     15  CB  ALA     8      12.996 -18.890   4.861          0.008
+ATOM     16  CA  ALA     9       9.909 -21.356   3.181          0.011
+ATOM     17  CB  ALA     9       9.333 -20.985   3.212          0.086
+ATOM     18  CA  ALA    10      10.743 -20.954  -0.478          0.081
+ATOM     19  CB  ALA    10      10.850 -20.324  -0.915          0.001
+ATOM     20  CA  ALA    11      12.566 -23.869  -1.971          0.022
+ATOM     21  CB  ALA    11      12.731 -24.062  -2.616          0.275
+ATOM     22  CA  ALA    12      15.810 -21.927  -1.726          0.004
+ATOM     23  CB  ALA    12      15.774 -21.687  -2.426          0.135
+ATOM     24  CA  ALA    13      18.582 -20.075   0.198          0.010
+ATOM     25  CB  ALA    13      19.150 -20.569   0.255          0.020
+ATOM     26  CA  CYS    14      19.577 -16.394  -0.296          0.009
+ATOM     27  CB  CYS    14      18.494 -15.682  -0.508          0.016
+ATOM     28  CA  ALA    15      22.406 -14.224   1.116          0.034
+ATOM     29  CB  ALA    15      23.137 -14.120   1.199          0.111
+ATOM     30  CA  ALA    16      22.651 -10.366   0.632          0.010
+ATOM     31  CB  ALA    16      22.481  -9.688   0.945          0.009
+ATOM     32  CA  ALA    17      25.991  -8.590   0.178          0.018
+ATOM     33  CB  ALA    17      26.589  -8.669   0.306          0.039
+ATOM     34  CA  GLY    18      26.757  -7.435  -3.316          0.000
+TER
+CONECT    1    2
+CONECT    2    4    3
+CONECT    4    6    5
+CONECT    6    8    7
+CONECT    8   10    9
+CONECT   10   12   11
+CONECT   12   14   13
+CONECT   14   16   15
+CONECT   16   18   17
+CONECT   18   20   19
+CONECT   20   22   21
+CONECT   22   24   23
+CONECT   24   26   25
+CONECT   26   28   27
+CONECT   28   30   29
+CONECT   30   32   31
+CONECT   32   34   33
+CONECT    9   27
+ENDMDL