Questions tagged [free-energy]

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9
votes
1answer
127 views

Can I compute the free energy difference in (temporally) nearby micro-states using the Zwanzig equation for Free Energy Perturbation?

I wanted to understand the Free Energy Perturbation in an NVT ensemble. Wikipedia explains it as: $$ \tag{1} \Delta F = F_1 - F_0 = -\kappa T \ln \left<\exp\left( \frac{-(E_1-E_0)}{\kappa T}\right)...
11
votes
0answers
68 views

Calculate free energy for a canonical (NVT) ensemble [closed]

I have an NVT ensemble of water molecules (liquid) and I want to calculate the Free energy (helmholtz or gibbs) whichever is equivalent to the following relation: $$ \Delta F = -RTlnQ $$ I can't ...
16
votes
1answer
125 views

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

I often encounter terms such as (Helmholtz, Gibbs) free energy, potential energy and total energy when describing the energy of a physical system at atomic level. Sometimes I stumble upon Coulomb ...
11
votes
3answers
306 views

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

I am looking for real data that concludes that implicit solvent models are definitively better than explicit solvent models for solvation free energy calculations. The motivation is a lovely reviewer ...