meld.system.options.RunOptions
- class meld.system.options.RunOptions(runner='openmm', timesteps=5000, minimize_steps=1000, min_mc=None, run_mc=None, use_rest2=False, rest2_scaler=None, param_mcmc_steps=0, mapper_mcmc_steps=0, pressure=Quantity(value=1.0, unit=bar))[source]
Bases:
object
- __init__(runner='openmm', timesteps=5000, minimize_steps=1000, min_mc=None, run_mc=None, use_rest2=False, rest2_scaler=None, param_mcmc_steps=0, mapper_mcmc_steps=0, pressure=Quantity(value=1.0, unit=bar))
Methods
__init__
([runner, timesteps, ...])Attributes
mapper_mcmc_steps
min_mc
minimize_steps
param_mcmc_steps
pressure
rest2_scaler
run_mc
runner
timesteps
use_rest2