Hello, I am trying to compare the heat capacity (at NPT) of 1000 molecules of methanol. I ran it all to equilibrium and used g_energy and -nmol 1000 to calculate the heat capacity. The value I achieved, ~140 J/mol*K is far from what I see is 79.5 J/mol. I have read on some past posts that there was some bug in calculating heat capacity but I'm not sure if that applies. I tried plotting Enthalpy vs Temp inorder to get dH/dT since that should be equal to heat capacity but I'm getting ~140 J/mol*K. I'm not sure if I need to include the number of constraints and how would I do that. I used constr=all-bonds. Is there something I'm doing wrong? when it says 140 J/mol*K, it is per mole of what? I had calculated heat of vaporization using E<pot>g - Epot<liq>+RT=Hvap and I got it close to the experimental value (34.09 compared to 35.2 kJ/mol).
Thanks for the help. -- *Best regards,* ** *Fabian F. Casteblanco* *Rutgers University -- * *Chemical Engineering PhD Student* *C: +908 917 0723* *E: **fabian.castebla...@gmail.com* <fabian.castebla...@gmail.com>
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