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, enable_gamd=False, pressure=<factory>)[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, enable_gamd=False, pressure=<factory>)

Methods

__init__([runner, timesteps, ...])

Attributes

`enable_gamd`
`mapper_mcmc_steps`
`min_mc`
`minimize_steps`
`param_mcmc_steps`
`rest2_scaler`
`run_mc`
`runner`
`timesteps`
`use_rest2`
`pressure`