[gmx-users] different Cv and Cp in liquid phase

Faezeh Pousaneh fpoosaneh at gmail.com
Mon May 25 11:58:58 CEST 2015


I do not know why I obtain two difference cp and cv from NVT and NPT
What I do is, I take 1000 lutidne molecules, and I do firstly an energy
minimization with steep integrator, then NPT simulation at T=300 and P=1
atm for 10ns, (I obtain Cp= 230), then I run NVT for 10 ns with same mdp
file except no pressure coupling, and with initial .gro file obtained from
NPT run, (I obtain Cv=180).
Does some one know where is my mistake? (In both runs, I obtain Cv and Cp
from g_energy and in different time intervals and after equilibrited time)

Best regards

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