NaN check during simulation

coarse-graining / cgnet

learning coarse-grained force fields

BSD 3-Clause "New" or "Revised" License

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NaN check during simulation #118

Closed Dom1L closed 4 years ago

Dom1L commented 5 years ago

For larger proteins the simulation can take a significant amount of time and since we are adjusting the integration timestep empirically right now, it would be good to check for NaNs in the trajectory and terminate when this happens.

This can probably implemented in the same PR as #116

brookehus commented 4 years ago

in progress in #168

brookehus commented 4 years ago

superseded by issue #170