Fix typos in mcmc block docs
@@ -50,11 +50,11 @@ The default moves used by YANK are equivalent to the following:
mcmc_moves:
default1:
type: LangevinSplittingDynamicsMove
- timestep: 2.0*femtoseconds, # 2 fs timestep
- collision_rate: 1.0 / picosecond, # weak collision rate
- n_steps: 500, # 500 steps/iteration
- reassign_velocities: yes, # reassign Maxwell-Boltzmann velocities each iteration
- n_restart_attempts: 6, # attempt to recover from NaNs
+ timestep: 2.0*femtoseconds # 2 fs timestep
+ collision_rate: 1.0 / picosecond # weak collision rate
+ n_steps: 500 # 500 steps/iteration
+ reassign_velocities: yes # reassign Maxwell-Boltzmann velocities each iteration
+ n_restart_attempts: 6 # attempt to recover from NaNs
splitting: 'V R O R V' # use the high-quality BAOAB integrator
default2:
type: SequenceMove
@@ -62,11 +62,11 @@ The default moves used by YANK are equivalent to the following:
- type: MCDisplacementMove # Monte Carlo ligand displacement
- type: MCRotationMove # Monte Carlo ligand rotation
- type: LangevinSplittingDynamicsMove
- timestep: 2.0*femtoseconds, # 2 fs timestep
- collision_rate: 1.0 / picosecond, # weak collision rate
- n_steps: 500, # 500 steps/iteration
- reassign_velocities: yes, # reassign Maxwell-Boltzmann velocities each iteration
- n_restart_attempts: 6, # attempt to recover from NaNs
+ timestep: 2.0*femtoseconds # 2 fs timestep
+ collision_rate: 1.0 / picosecond # weak collision rate
+ n_steps: 500 # 500 steps/iteration
+ reassign_velocities: yes # reassign Maxwell-Boltzmann velocities each iteration
+ n_restart_attempts: 6 # attempt to recover from NaNs
splitting: 'V R O R V' # use the high-quality BAOAB integrator
