Questions tagged [implicit-solvent]

For questions about using implicit solvent models (e.g. Polarizable Continuum Method, Generalized Born, Conductor-like Screening Model)

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16
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1answer
243 views

How to map the electrostatic potential from GAUSSIAN, on a solvent accessible surface?

Gaussian cubegen and surface generators in Gaussview seem to only allow to map the ESP on SCF densities. I used G16 for the ESP generation. I would like to plot it on the solvent accessible surface. ...
11
votes
1answer
87 views

Avoiding charge-migration in electronic structure calculations with solvent-like environments

When performing electronic structure calculations on a molecule one can surround it with point charges to mimic a solvent environment and lend polarization effects. There is a bit of a caveat ...
11
votes
3answers
310 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 ...