Questions tagged [gibbs-free-energy]

Refers to the thermodynamic quantity representing both enthalpy and entropy factors.

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7
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For a Thermo-Calc database, is it possible to view the equation/parameters of the Gibbs free energy models?

I want to get the equations that model free energy for a given phase in a given alloy system (see attached image). I do not just want to get values of free energy for specific compositions. Is it ...
10
votes
1answer
155 views

Are there any MD packages that do proper free energy sampling in the NPT ensemble?

Statistical Mechanics is the basis of molecular level calculations of properties and averages. Nowadays free energy calculations are fairly "turn-the-crank", which is not necessarily a good ...
10
votes
1answer
88 views

MM-GBSA from Induced Fit Docking on Maestro

How can an MM-GBSA(molecular mechanics energies combined with generalized Born and surface area continuum solvation) calculation be done from an induced fit docking (IFD) output? I performed an IFD ...
8
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1answer
54 views

VASP output energy

Which VASP output energy, after sigma -> 0 or before, do you use when combining with zero point energy and vibrational entropy obtained via vtst tools? (Vtst tools provide the vibrational frequencies ...
12
votes
1answer
123 views

What are the methods for calculating solvation effects in free energies and how do they compare?

I've just found this paper (J. Chem. Phys. 141, 174106 (2014)) that deals with the translational and rotational entropies in solution. The method is promising but, unfortunately, requires a ...
17
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1answer
146 views

What do phonon dispersion (or lattice dynamics) studies include?

I use the codes phonopy and phonopy-qha for phonon dispersion studies. phonopy-qha gives ...
13
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2answers
72 views

What thermodynamic data is collected in order to build a CALPHAD model?

To build a model using the CALPHAD approach, i.e. Gibbs free energy as a function of composition and temperature, typically taking the form of a Redlich-Kister polynomial, what kind of thermodynamic ...