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))

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