Update restraint test to use SAMS.
@@ -98,12 +98,29 @@ options:
minimize: no
verbose: yes
output_dir: %(output_directory)s
- default_number_of_iterations: %(number_of_iter)s
- default_nsteps_per_iteration: 100
temperature: 300*kelvin
pressure: null
anisotropic_dispersion_cutoff: null
- platform: OpenCL
+ platform: CPU
+
+mcmc_moves:
+ langevin:
+ type: MCDisplacementMove
+ type: MCRotationMove
+ type: LangevinSplittingDynamicsMove
+ timestep: 4.0 * femtoseconds
+ n_steps: 25
+ n_restart_attempts: 4
+
+samplers:
+ sams:
+ type: SAMSSampler
+ mcmc_moves: langevin
+ number_of_iterations: %(number_of_iter)s
+ state_update_scheme: global-jump
+ gamma0: 10.0
+ flatness_threshold: 10.0
+ online_analysis_interval: null
solvents:
vacuum:
@@ -126,11 +143,12 @@ protocols:
lambda_sterics: [0.0, 0.00, 0.0, 0.00, 0.0]
solvent:
alchemical_path:
- lambda_electrostatics: [1.0, 1.0]
- lambda_sterics: [1.0, 1.0]
+ lambda_electrostatics: [0.0, 0.0]
+ lambda_sterics: [0.0, 0.0]
experiments:
system: ship
+ sampler: sams
protocol: absolute-binding
restraint:
type: %(restraint_type)s
