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.