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

exception schrodinger.application.jaguar.neural_network_optimizer.AniServerError¶

Bases: RuntimeError

Server is not responding

exception schrodinger.application.jaguar.neural_network_optimizer.OptimizationFailure¶

Optimization failed for an unknown reason

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