Dear all, I am trying to equilibrate a solvent of pure ionic liquid. The system keeps exploding (after 2-5 ns) and I am not sure why, though I believe coulombic interactions are to blame. This is because the Coul-SR term is negative, but the Coul. recip term is very positive throughout the entire run (giving the entire system a positive potential energy). I think this means that the short-range electrostatics are okay, but the long range electrostatics (calculated with PME) are not. Does anybody have any suggestions as to why this would happen? I have used the exact same PME input parameters for another ionic liquid that works just fine. They are listed below.
rcoulomb = 1.2 fourierspacing = 0.12 pme_order = 4 ewald_rtol = 1e-5 Thanks! Denzil Frost
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