diff --git a/openmmtools/multistate/multistatereporter.py b/openmmtools/multistate/multistatereporter.py index 6d3b704f..4ac1f5cb 100644 --- a/openmmtools/multistate/multistatereporter.py +++ b/openmmtools/multistate/multistatereporter.py @@ -48,6 +48,7 @@ except ImportError: # OpenMM < 7.6 from simtk import unit +import openmmtools from openmmtools.utils import deserialize, with_timer, serialize, quantity_from_string from openmmtools import states @@ -408,8 +409,7 @@ def _initialize_storage_file(self, ncfile, nc_name, convention): ncfile.createDimension('spatial', 3) # Number of spatial dimensions. # Set global attributes. - ncfile.application = 'YANK' - ncfile.program = 'yank.py' + ncfile.program = f"openmmtools {openmmtools.__version__}" ncfile.programVersion = __version__ ncfile.Conventions = convention ncfile.ConventionVersion = '0.2'