free gibbs energy

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1

Hi everybody
How can I calculate free gibbs energy and enthropy with lammps , there
is no command for calculate in thermo_style
I need this for a part of DNA
thanks

2

Hi everybody
How can I calculate free gibbs energy and enthropy with lammps , there
is no command for calculate in thermo_style

this is an ill posed question. there is not a single free energy. in
general, total energies are meaningless in simulations, only energy
differences matter. please check out a suitable text book, e.g. this
one

3

The absolute free energies of the harmonic oscillator (Einstein
crystal) and the ideal gas can be calculated analytically, and
differences w.r.t. those will yield absolute free energies for any
system.
I have a LAMMPS package to do that:

http://www.schwen.de/thermo/

Those can be useful if you are comparing systems between there is no
easy way of switching back and forth. The physics is of course
determined by free energy differences.
Cheers,
Daniel

4

I want "delta G" ,
thanks