mdpy.recipe.CharmmRecipe#

class mdpy.recipe.CharmmRecipe(topology: Topology, pbc_matrix: ndarray, cutoff_radius=12, long_range_solver='PME', ewald_direct_sum_error=1e-06, is_SHAKE: bool = True)[source]#

__init__(topology: Topology, pbc_matrix: ndarray, cutoff_radius=12, long_range_solver='PME', ewald_direct_sum_error=1e-06, is_SHAKE: bool = True) → None[source]#

Methods

`__init__`(topology, pbc_matrix[, ...])
`check_parameters`()
`create_ensemble`()
`set_parameter_files`(*file_pathes)

Attributes

parameters