Sim
SimulationConfig
¶
Bases: BaseModel
md_engine: str = Field(default='amber')
class-attribute
instance-attribute
¶
Molecular dynamics engine to use. Both amber and namd are supported.
path_topo: str | None = Field(default=None)
class-attribute
instance-attribute
¶
Path to the topology file for the system. This file is used to define the system and parameters for the molecular dynamics simulations.
path_traj_relax: str | None = Field(default=None)
class-attribute
instance-attribute
¶
Path to the final simulation trajectory file to use. The last frame of this trajectory will be used as the starting frame for the enhanced simulations.