16 votes
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Difference between potential energy, free energy and Coulomb energy in solid state physics

I can't answer in the context of DFT/VASP, where these terms might have specific uses, but I can offer some general comments. These terms are not necessarily mutually exclusive: Total energy probably ...
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13 votes
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Is there any definitive evidence that implicit solvation methods are more accurate than explicit solvation methods for free energy calculations?

In principle, you would expect the exact opposite (i.e. explicit better than implicit) simply because an explicit model more closely matches the reality of molecules interacting with other molecules ...
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  • 13.9k
11 votes
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Can I compute the free energy difference in (temporally) nearby micro-states using the Zwanzig equation for Free Energy Perturbation?

As I have previously discussed with you, there is no such thing as frame-wise free energies, so the premise of your question is flawed. With this in mind, I think it would actually be useful to tell ...
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  • 1,778
10 votes

Is there any definitive evidence that implicit solvation methods are more accurate than explicit solvation methods for free energy calculations?

From what I have read, the performance of implicit models depends on a combination of the method used (Poisson-Boltzmann vs. Generalized-Born vs. another analytical method); and the size, shape, and ...
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  • 985
8 votes

Is there any definitive evidence that implicit solvation methods are more accurate than explicit solvation methods for free energy calculations?

Highly depends on what your system of interest is. (i) For molecular and ionic systems, check papers by Chris Cramer and Donald Truhlar. (ii) Another paper of interest for heterogeneous catalysis ...
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  • 1,227
8 votes
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Software for generating ensembles of dimer pairs of organic molecules

Generating all possible structures systematically might be difficult. When it comes to the generation and refinement of chemically useful structure guesses, I'd recommend looking into CREST by Stefan ...
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  • 556
6 votes
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Should one consider the spatial degeneracies of the electronic state while calculating the Gibbs free energy?

First, let's look from the most fundamental point of view. For this part of the answer I'll be referencing McQuarrie's Statistical Mechanics [1]. As the Gibbs free energy, $G$, can be calculated from ...
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4 votes

Gibbs free energy modification after finishing NEB?

I think the first question you have to ask is whether you can get an accurate free energy for your reaction barrier in VASP. If you have a reaction with a small molecule on an oxide surface under ...
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  • 81
2 votes
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Gibbs free energy modification after finishing NEB?

To get the Gibbs Free energy from the internal energy, you have to consider the configurational entropy. I anticipate you need the Gibbs Free energy to calculate the activation barrier as a function ...
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2 votes

Gibbs free energy modification after finishing NEB?

It depends on why you've made the NEB. If to find a possible reaction coordinate, you can use the ∆E as an indicator. Another thing is that you can't perform the "traditional" ...
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