Use FIRE integrator in openmmtools
@@ -34,7 +34,6 @@ from simtk import unit, openmm
from . import pipeline
from .restraints import RestraintState, RestraintParameterError, V0
-from .fire import FIREMinimizationIntegrator
logger = logging.getLogger(__name__)
@@ -1416,7 +1415,7 @@ class AlchemicalPhase(object):
sampler_state = sampler_states[sampler_state_id]
# Use the FIRE minimizer
- integrator = FIREMinimizationIntegrator(tolerance=tolerance)
+ integrator = mmtools.integrators.FIREMinimizationIntegrator(tolerance=tolerance)
# Create context
context = thermodynamic_state.create_context(integrator)
