Dear Users, I've managed to obtain a well equilibrated box of 2,3 dihydroxynaphthalene at 450K (melting point=437K) and 1 bar pressure. I've calculated hydrogen bond distance using g_hbond and it comes to 0.267 nm. I've also calculated the density and it comes to 1229 kg/m3 (solid density = 1120 kg/m3 at 300 K !!! Comments please...). I wanted to know if there are other properties that can be calculated to validate my simulations. Justin in his paper J. Chem. Inf. Model. 2010, 50, 2221–2235, talked about calculating the enthalpy of vaporization using the formula ∆Hvap = 〈Egas〉 - 〈Eliquid〉 + RT I wanted to know how to apply this in simulation? Assuming I know the boiling, do i simulate at that temperature until liquid becomes vapor? How will I know that the liquid has vaporized. Thank you so much for all your help.
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