Ziyue Yang

icon location Boston icon location BS in Geophysics; MS in Alternative Energy & Data Science; PhD in Chemical Engineering; Working in a biotech. Love coding and animals.

Results 3 comments of Ziyue Yang

New Chapter: Uncertainty

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absolute hydration free energy calculation crash on methane

@IAlibay I am facing same issue lately when processing a ternary complex. I am wondering if this issue is specific to the simulation setup or when would this issue be...

absolute hydration free energy calculation crash on methane

@IAlibay, thanks for replying. This is the error message in the output json file for 'complex' system : raise SimulationNaNError(message)\nopenmmtools.multistate.utils.SimulationNaNError: Propagating replica 0 at state 0 resulted in a NaN!\nThe...