meld.system.builders.grappa.options.GrappaOptions

class meld.system.builders.grappa.options.GrappaOptions(solvation_type, grappa_model_tag, base_forcefield_files=<factory>, default_temperature=<factory>, cutoff=None, use_big_timestep=False, use_bigger_timestep=False, remove_com=False, amap_beta_bias=1.0, enable_amap=False, prebuilt_system=None)[source]

Bases: object

__init__(solvation_type, grappa_model_tag, base_forcefield_files=<factory>, default_temperature=<factory>, cutoff=None, use_big_timestep=False, use_bigger_timestep=False, remove_com=False, amap_beta_bias=1.0, enable_amap=False, prebuilt_system=None)

Methods

__init__(solvation_type, grappa_model_tag[, ...])

Attributes

`amap_beta_bias`
`cutoff`
`enable_amap`
`prebuilt_system`
`remove_com`
`use_big_timestep`
`use_bigger_timestep`
`solvation_type`
`grappa_model_tag`
`base_forcefield_files`
`default_temperature`