Polymorphic transitions in single crystals: A new molecular dynamics method

By Michele Parrinello, A. Rahman. 1981

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Citations in the corpus

Atomic scale processes of phase transformations in nanocrystalline NiTi shape-memory alloys (2017, methodology): “The Nos e-Hoover thermostat [30,31] and the Parrinello-Rahman barostat [32] were used for controlling temperature and pressure, respectively.”
Detection of Functional Modes in Protein Dynamics (2009, methodology): “The LBP and Trp-cage systems were coupled to a Nosé-Hoover thermostat [42,43] (t~2 ps) at 300 K and 400 K (to trigger unfolding), respectively, and the pressure was kept at 1 bar using the Parrinello-Rahman pressure coupling scheme [44] (t~5 ps).”
Cloud-based simulations on Google Exacycle reveal ligand-modulation of GPCR activation pathways (2013, methodology): “2 ps and two temperature groups (protein, ligand, and lipids as one, solvent and ions as the other) for improved accuracy; pressure was controlled with semiisotropic coupling to a Parrinello-Rahman barostat (7) with a time constant of 5 ps, a reference pressure of 1.”
GROMACS 4.5: a high-throughput and highly parallel open source molecular simulation toolkit (2013, methodology): “For pressure control, the existing algorithm by Parrinello and Rahman (Nosé and Klein, 1983; Parrinello and Rahman, 1981) is not correct using leapfrog, although it has been verified to give a correct distribution of volumes within statistical noise in many situations.”
Deformation-mechanism map for nanocrystalline metals by molecular-dynamics simulation (2004, unknown): “We use the Parrinello–Rahman constant-load techniqu”
Continuum interpretation of virial stress in molecular simulations (2008, methodology): “NPT and NPH ensembles rely on the stress tensor to adjust the simulation box size for pressure control (Andersen, 1980, Parrinello and Rahman, 1981).”