From 122f9fb2fba2449f3fe8a340a66cf00f31e4ad7b Mon Sep 17 00:00:00 2001 From: Lester Hedges Date: Fri, 8 Dec 2023 16:32:26 +0000 Subject: [PATCH] Match all atom names starting with H. [closes #221] --- python/BioSimSpace/Sandpit/Exscientia/Protocol/_config.py | 2 +- python/BioSimSpace/_Config/_amber.py | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/python/BioSimSpace/Sandpit/Exscientia/Protocol/_config.py b/python/BioSimSpace/Sandpit/Exscientia/Protocol/_config.py index 300c6af8b..4496107d7 100644 --- 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 index 4f23b72c7..ddd51ed41 100644 --- 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"