From 05821a2c7321a8d2ee03e883816f74783593a962 Mon Sep 17 00:00:00 2001 From: Lester Hedges Date: Mon, 12 Apr 2021 14:07:47 +0100 Subject: [PATCH] Fix COM string. [ref #194] --- python/BioSimSpace/Process/_plumed.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/python/BioSimSpace/Process/_plumed.py b/python/BioSimSpace/Process/_plumed.py index fce39696e..726e07bef 100644 --- a/python/BioSimSpace/Process/_plumed.py +++ b/python/BioSimSpace/Process/_plumed.py @@ -472,7 +472,7 @@ def createConfig(self, system, protocol, is_restart=False): num_atoms = system._sire_object.molecule(molecule).nAtoms() # Create the ligand record. Rember to one-index the atoms. - colvar_string = "lig: COM=%d-%d" % (idx+1, idx+num_atoms) + colvar_string = "lig: COM ATOMS=%d-%d" % (idx+1, idx+num_atoms) self._config.append(colvar_string) # Create the center-of-mass record for the atoms that are used