[gmx-users] Re: Positive Potential Energy after equilibration
satishs.kamath at gmail.com
Fri Jun 15 10:08:39 CEST 2012
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
∆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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