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Multiple grid methods for classical molecular dynamics
Journal of Computational Chemistry, 2002Abstract Presented in the context of classical molecular mechanics and dynamics are multilevel summation methods for the fast calculation of energies/forces for pairwise interactions, which are based on the hierarchical interpolation of interaction potentials on multiple grids.
Robert D. Skeel +2 more
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Development of semiclassical molecular dynamics simulation method
Physical Chemistry Chemical Physics, 2016Various quantum mechanical effects such as nonadiabatic transitions, quantum mechanical tunneling and coherence play crucial roles in a variety of chemical and biological systems.
Hiroki, Nakamura +3 more
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Accelerated Molecular Dynamics Method
1998We present an accelerated molecular dynamics method combined with the fast multipole method and the multiple time step integration method for large scale systems with up to a million atoms which interacts with the van der Waals, hydrobonding and electrostatic interaction in isobaric-isothermal (NTP) ensembles.
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Mechanodegradation of polymers. The method of molecular dynamics
Russian Chemical Reviews, 1989The experimental results in the field of the mechanodegradation of polymers, indicating significant differences between this process and thermal degradation, are discussed; the mechanism of both processes have been subjected to a comparative analysis. The principal results obtained by the method of molecular dynamics in the study of related processes ...
L S Zarkhin +3 more
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The Method of Molecular Dynamics Simulations
2012Molecular dynamics simulations are in principle the most versatile way of describing solid–solid phase transitions: the crystal and interfacial structures emerge automatically from the interatomic potential. So there is no need for implicit assumptions about microscopic details and symmetry entailed in continuum methods.
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A STATIC ANALOG OF MOLECULAR DYNAMICS METHOD FOR CRYSTALS
International Journal of Computational Methods, 2006A new method of molecular statics based on independent displacements of atoms converging to an equilibrium state is proposed. It is analogous to the molecular dynamics method and thus has similar advantages in terms of the system size which can be simulated, as well as the utilization of parallel computation.
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Parallelization of ab initio molecular dynamics method
1996An ab-initio molecular dynamics program is parallelized on VPP500/32 which is a vector parallel architecture machine with 32 processors. The program was tuned already fairly well for the conventional vector computers. DO loops and data related to energy levels are partitioned.
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Molecular Imaging in Oncology: Current Impact and Future Directions
Ca-A Cancer Journal for Clinicians, 2022Martin G. Pomper, Steven P Rowe
exaly