The direct inversion of the iterative subspace (DIIS) solution to the iterative integral equation formalism polarized continuum model (IEF-PCM, 2001 Theor. Chem. Acc. 105:1186) is applied to the effective fragment potential IEF-PCM interface (2002 J Chem Phys 116:5023). Compared to a direct matrix-inversion solution, the DIIS-PCM is up to an order of magnitude more efficient both in computing time and memory requirements for large systems. Multipole treatments of long-range electrostatic interactions further reduce the computing tinge by up to 50%. All the CPU intensive computations are parallelized. The data presented in this paper demonstrate that use of the iterative IEF-PCM is an efficient way to model bulk solvation of large biomolecules described by QM/MM.
- Continuum solvation
- Polarized continuum model
- Quantum mechanics/molecular mechanics
ASJC Scopus subject areas
- Physical and Theoretical Chemistry