schrodinger.application.jaguar.neural_network_optimizer module

functions for energy minimization using a neural network potential energy surface

exception schrodinger.application.jaguar.neural_network_optimizer.UnsupportedElementError

Bases: ValueError

Unsupported element type

__init__

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

args

with_traceback()

Exception.with_traceback(tb) – set self.__traceback__ to tb and return self.

exception schrodinger.application.jaguar.neural_network_optimizer.AniServerError

Bases: RuntimeError

Server is not responding

__init__

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

args

with_traceback()

Exception.with_traceback(tb) – set self.__traceback__ to tb and return self.

exception schrodinger.application.jaguar.neural_network_optimizer.OptimizationFailure

Bases: schrodinger.application.jaguar.neural_network_optimizer.AniServerError

Optimization failed for an unknown reason

__init__

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

args

with_traceback()

Exception.with_traceback(tb) – set self.__traceback__ to tb and return self.

schrodinger.application.jaguar.neural_network_optimizer.nn_optimize(st, ff_preopt=True)