Hello,<br><br>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).<br>
<br>Thanks for the help.<br><br><br>-- <br><div><b><font face="arial,helvetica,sans-serif">Best regards,</font></b></div>
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<div><b><font face="arial,helvetica,sans-serif" size="4">Fabian F. Casteblanco</font></b></div>
<div><b><font face="arial,helvetica,sans-serif">Rutgers University -- </font></b></div>
<div><b><font face="arial,helvetica,sans-serif">Chemical Engineering PhD Student</font></b></div>
<div><b><font face="arial,helvetica,sans-serif">C: +908 917 0723</font></b></div>
<div><b><font face="arial,helvetica,sans-serif">E: </font></b><a href="mailto:fabian.casteblanco@gmail.com" target="_blank"><b><font face="arial,helvetica,sans-serif">fabian.casteblanco@gmail.com</font></b></a></div><br>