[gmx-users] comparison of entropy and enthalpy at different temperatures

[Faezeh Pousaneh]

Hi,

I'll be happy if some one can help.

I have a large system containing of 17000 water molecules and 1000 lutidine
molecules.  I am simulating the mixture at different temperatures, T, close
to the mixture's critical point. I want to investigate competition between
entropy and enthalpy at different T. What is the easiest and fast way?

I think of following ideas,

1- Just take a single lutidine and obtain free energy of salvation (from
pure water) at different temperatures, T, moreover I have enthalpy from
g_energy, so I can obtain entropy for each T.

2- obtaining entropy by g_cover and g_anaeig, and enthalpy from g_energy at
each  T. but this is hard because the system is very big. I tested and
failed.

are they good ways?

Best regards