perses.bias.BiasEngine

class perses.bias.BiasEngine(metadata)[source]

Generates the bias for expanded ensemble simulations

Methods

g_k(molecule_smiles) Generate a biasing weight g_k for the state indicated.
__init__(metadata)[source]

Initialize self. See help(type(self)) for accurate signature.

Methods

__init__(metadata) Initialize self.
g_k(molecule_smiles) Generate a biasing weight g_k for the state indicated.
g_k(molecule_smiles)[source]

Generate a biasing weight g_k for the state indicated.

molecule_smiles : string
SMILES string of molecule to calculate bias
Returns:
g_k : float

Bias for the given state