diff test-data/posres.itp @ 0:26467f738ed4 draft

planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d

--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/posres.itp	Tue Jul 12 12:48:09 2022 +0000
@@ -0,0 +1,50 @@
+; In this topology include file, you will find position restraint
+; entries for all the heavy atoms in your original pdb file.
+; This means that all the protons which were added by pdb2gmx are
+; not restrained.
+
+[ position_restraints ]
+; atom  type      fx      fy      fz
+     1     1  1000  1000  1000
+     5     1  1000  1000  1000
+     7     1  1000  1000  1000
+    10     1  1000  1000  1000
+    13     1  1000  1000  1000
+    16     1  1000  1000  1000
+    19     1  1000  1000  1000
+    23     1  1000  1000  1000
+    24     1  1000  1000  1000
+    25     1  1000  1000  1000
+    27     1  1000  1000  1000
+    29     1  1000  1000  1000
+    31     1  1000  1000  1000
+    35     1  1000  1000  1000
+    39     1  1000  1000  1000
+    40     1  1000  1000  1000
+    41     1  1000  1000  1000
+    43     1  1000  1000  1000
+    45     1  1000  1000  1000
+    48     1  1000  1000  1000
+    49     1  1000  1000  1000
+    51     1  1000  1000  1000
+    53     1  1000  1000  1000
+    55     1  1000  1000  1000
+    57     1  1000  1000  1000
+    59     1  1000  1000  1000
+    60     1  1000  1000  1000
+    61     1  1000  1000  1000
+    63     1  1000  1000  1000
+    66     1  1000  1000  1000
+    67     1  1000  1000  1000
+    68     1  1000  1000  1000
+    70     1  1000  1000  1000
+    72     1  1000  1000  1000
+    75     1  1000  1000  1000
+    78     1  1000  1000  1000
+    81     1  1000  1000  1000
+    83     1  1000  1000  1000
+    84     1  1000  1000  1000
+    87     1  1000  1000  1000
+    90     1  1000  1000  1000
+    91     1  1000  1000  1000
+    92     1  1000  1000  1000