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Projection-Modified Direct Inversion in the Iterative Subspace: A Memory-Efficient Convergence Method for the Extended Molecular Ornstein–Zernike Theory
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DOI：10.1002/jcc.70450.png)
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Abstract
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The extended molecular Ornstein–Zernike (XMOZ) theory which is based on statistical mechanics explicitly incorporates solvent orientational degrees of freedom through expansion in generalized spherical harmonics, enabling detailed analysis of anisotropic solvation environments. This study develops a new convergence method, termed the projection-modified direct inversion in the iterative subspace (PMDIIS) method. This approach applies the MDIIS algorithm only to selected components of the generalized spherical harmonic expansion, while the remaining components are updated directly from the iterative solution. Applications of PMDIIS-accelerated XMOZ calculations to aqueous solutions of glycine, Trp-cage, and hen egg-white lysozyme show that PMDIIS achieves convergence performance comparable to that of the conventional MDIIS method while markedly reducing memory usage. Solvent distribution functions derived from the XMOZ theory not only reproduce hydrogen-bonding structures but also reveal internal water molecules in protein cavities. These findings reveal that PMDIIS provides a practical and memory-efficient solver for XMOZ calculations.
Keywords:
extended molecular Ornstein–Zernike
projection-modified direct inversion in the iterative subspace
protein
solvation
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