Solvent Model

How can I compute with SIESTA structure and properties of biological molecules in implicit solvent model?

With the current SIESTA version (4.0), it is only possible to simulate explicit solvent models treating the solvent molecules explicitly.

The implementation of a new efficient and accurate Poisson Solver Package is under development in SIESTA-PRO.

The implementation of the BigDFT subroutines in SIESTA will allow an implicit inclusion of the solvent by introducing a continuum dielectric cavity using a dielectric distribution ε®.