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¶
Bases:
schrodinger.application.jaguar.neural_network_optimizer.AniServerError
Optimization failed for an unknown reason
- schrodinger.application.jaguar.neural_network_optimizer.nn_optimize(st, ff_preopt=True)¶