Treating Environmental Effects: Implicit and Explicit Solvent Models

  • Popular implicit solvation models:

  • SM8, SM12, SMD, COSMO, C-PCM, SS(V)PE, IEF-PCM, CMIRS, and more;

  • Intrinsically smooth discretization of the solute/continuum interface;

  • Poisson equation solver for anisotropic dielectric boundary conditions.

  • Effective fragment potential (EFP) for modeling explicit solvent with polarizable embedding:

  • Available for ground and excited states;

  • Interfaced with DFT and wave function based methods;

  • Extension to biomolecules is available;

  • Built-in library of effective fragments.

  • Density embedding is available for selected methods.

  • Many-body expansion can incorporate solvent molecules at a QM level.

  • Stand-alone electrostatic embedding (QM/MM) capabilities:

  • Available for ground or excited states;

  • Integration with PCM models (QC/MM/PCM);

  • Many-body expansion can incorporate solvent molecules at a QM level.

  • Interface to CHARMM:

  • QM/MM using CHARMM’s extensive set of sampling methods;

  • Full QM/MM Hessian or "mobile block-Hessian" approximation facilitate study of vibrational entropic effects or large-scale conformational changes.

  • Interfaces with GROMACS and NAMD are available.

EFP used to compute ionization energies and redox potentials of bulk-solvated species

HOMO and LUMO of a Watson-Crick base pair in a QM/MM description of double-stranded DNA