Merge pull request #222 from OpenBioSim/fix_221

Fix issue #221
OpenBioSim · Dec 11, 2023 · 7869803 · 7869803
2 parents 3976503 + 122f9fb
commit 7869803
Show file tree

Hide file tree

Showing 2 changed files with 2 additions and 2 deletions.
diff --git a/python/BioSimSpace/Sandpit/Exscientia/Protocol/_config.py b/python/BioSimSpace/Sandpit/Exscientia/Protocol/_config.py
@@ -293,7 +293,7 @@ def generateAmberConfig(self, extra_options=None, extra_lines=None):
                                     ]
                                 restraint_mask = "@" + ",".join(restraint_atom_names)
                             elif restraint == "heavy":
-                                restraint_mask = "!:WAT & !@H"
+                                restraint_mask = "!:WAT & !@H="
                             elif restraint == "all":
                                 restraint_mask = "!:WAT"
 

diff --git a/python/BioSimSpace/_Config/_amber.py b/python/BioSimSpace/_Config/_amber.py
@@ -224,7 +224,7 @@ def createConfig(
                                     ]
                                 restraint_mask = "@" + ",".join(restraint_atom_names)
                             elif restraint == "heavy":
-                                restraint_mask = "!:WAT & !@H"
+                                restraint_mask = "!:WAT & !@H="
                             elif restraint == "all":
                                 restraint_mask = "!:WAT"