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:
ValueErrorUnsupported element type
- __init__(*args, **kwargs)¶
- args¶
- with_traceback()¶
Exception.with_traceback(tb) – set self.__traceback__ to tb and return self.
- exception schrodinger.application.jaguar.neural_network_optimizer.AniServerError¶
Bases:
RuntimeErrorServer is not responding
- __init__(*args, **kwargs)¶
- 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.AniServerErrorOptimization failed for an unknown reason
- __init__(*args, **kwargs)¶
- 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)¶