[gmx-users] Different Cv and Cp

André Farias de Moura moura at ufscar.br
Mon May 25 14:44:26 CEST 2015

they have to be different since they stand for different heating processes,
you really need background reading on basic thermodynamics.

On Mon, May 25, 2015 at 6:59 AM, Faezeh Pousaneh <fpoosaneh at gmail.com>

> Hi,
> I do not know why I obtain two difference cp and cv from NVT and NPT
> simulations.
> 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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Prof. Dr. André Farias de Moura
Department of Chemistry
Federal University of São Carlos
São Carlos - Brazil
phone: +55-16-3351-8090

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