Questions tagged [explicit-solvent]
For questions about modeling with explicitly simulated solvent molecules. This is typically in the context of electronic structure theory, where solvation effects are included by simulating solvent molecules quantum mechanically (explicit) and/or by some sort of classical continuum (implicit).
4 questions
6 votes
1 answer
161 views
Placing an atom along the line of the dipole moment of another molecule in ASE/GPAW
I have a solvent molecule, ethylene carbonate (EC), that I have calculated the dipole moment of. I want to place a Na atom at an appropriate distance from EC along the line of the dipole moment (in ...
- 183
2 votes
0 answers
162 views
How to handle explicit solvent molecules when calculating energies of reactant molecules in isolation [closed]
When determining the energy barrier, it is recommended to compute the energies of reactant molecules in isolation to account for the entropy change of forming the reactant complex (hence factoring ...
- 131
12 votes
2 answers
238 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 ...
- 4,486
12 votes
3 answers
689 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 ...
- 4,486