Dear All, I am trying to generate simulation for ionic liquid and aromatic compound. No water molecule is involved in my system. In the NPT.mdp file parameters, should I change the compressibility value of my aromatic compound or ionic liquid? ; Pressure coupling = Pcoupl = Parrinello-Rahman ; Extended-ensemble pressure coupling, box vectors are subject to an equation of motion Pcoupltype = isotropic ; same in xyz direction ; Time constant (ps), compressibility (1/bar) and reference P (bar) = tau_p = 1.0 ; time constant for coupling compressibility = 4.5e-5 ; For water at 1 atm and 300 K the compressibility is 4.5e-5 [bar-1] ref_p = 1.0 ; reference pressure for coupling
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