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 time 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 of large molecules described by QM/MM: a semi-iterative implementation of the PCM/EFP interface RID E-4986-2010 RID G-4338-2010
POMELLI, CHRISTIAN SILVIO;
2003-01-01
Abstract
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 time 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.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
