[gmx-users] How to calculate the thermodynamic properties of the solution?

[Mark Abraham]

Chih-Ying Lin wrote:
> HI
> How to calculate the thermodynamic properties of the solution?
> 
> The thermodynamic properties of the solution, for example,
> entropy, delta S
> enthalpy, delta H
> Gibbs free energy, delta G
> free energy, delta nu
> 
> How to extract the thermodynamic properties from the MD simulated system?

You can't calculate such quantities of an equilibrium system, by 
definition. You can use MD to get estimates of these quantities 
associated with a change. There's a small amount of discussion of some 
applicable methods in the GROMACS manual, but I'd suggest you start by 
reading some background material pertinent to the kinds of systems whose 
properties you're trying to study.

Mark