Box rapidly expanding for rigid body simulation in NPT

[srtee]

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Issue while hydrating the polymer membrane

Has your system equilibrated? I find that whenever I’ve tried applying force to a carbon sheet to mimic pressure, the carbon sheets’ separation fluctuates wildly – I attribute that to carbon being “too light”. A poorly compressible system will throw out big pressure waves en route to equilibration, especially if started from an improperly small or large initial volume, and a piston with too little density like carbon will fluctuate in response, often too much for a typical MD box to handle. (Or…