rid.common.sampler package

Submodules

rid.common.sampler.command.get_grompp_cmd(sampler_type: str = 'gmx', mdp: Optional[str] = None, conf: Optional[str] = None, topology: Optional[str] = None, ref: Optional[str] = None, index: Optional[str] = None, max_warning: Optional[int] = None, output: Optional[str] = None, extra_parameters: Optional[Union[List, str]] = None)[source]

rid.common.sampler.command.get_mdrun_cmd(sampler_type: str = 'gmx', tpr: Optional[str] = None, plumed: Optional[str] = None, cpi: Optional[str] = None, ntmpi: Optional[int] = None, nt: Optional[int] = None, extra_parameters: Optional[Union[List, str]] = None, inputfile: Optional[str] = None)[source]