Journal
JOURNAL OF COMPUTATIONAL CHEMISTRY
Volume 37, Issue 5, Pages 494-505Publisher
WILEY
DOI: 10.1002/jcc.24257
Keywords
polarizable force fields; electrostatics; energy decomposition analysis
Categories
Funding
- CALSIMLAB
- ANR [ANR-11-idex-0004-02]
- Robert A. Welch Foundation [F-1691]
- National Institutes of Health [gm106137, GM 114237]
- TACC
- XSEDE [tg-mcb100057]
- French CNRS through PICS grant
- Delegation Generale de l'Armement (DGA)
- Maitrise NRBC
- French Ministry of Defense
- National Science Foundation [CHE1152823]
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We propose a general coupling of the Smooth Particle Mesh Ewald SPME approach for distributed multipoles to a short-range charge penetration correction modifying the charge-charge, charge-dipole and charge-quadrupole energies. Such an approach significantly improves electrostatics when compared to ab initio values and has been calibrated on Symmetry-Adapted Perturbation Theory reference data. Various neutral molecular dimers have been tested and results on the complexes of mono- and divalent cations with a water ligand are also provided. Transferability of the correction is adressed in the context of the implementation of the AMOEBA and SIBFA polarizable force fields in the TINKER-HP software. As the choices of the multipolar distribution are discussed, conclusions are drawn for the future penetration-corrected polarizable force fields highlighting the mandatory need of non-spurious procedures for the obtention of well balanced and physically meaningful distributed moments. Finally, scalability and parallelism of the short-range corrected SPME approach are addressed, demonstrating that the damping function is computationally affordable and accurate for molecular dynamics simulations of complex bio- or bioinorganic systems in periodic boundary conditions. (c) 2016 Wiley Periodicals, Inc.
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