Niels Grønbech-Jensen, Natha Robert Hayre, Oded Farago
A new Langevin-Verlet thermostat that preserves the fluctuation-dissipation relationship for discrete time steps, is applied to molecular modeling and tested against several popular suites (AMBER, GROMACS, LAMMPS). Contrary to existing methods, the new thermostat exhibits no detectable changes in the effective temperature as the time step is varied. The simple form of the method allows for easy implementation within existing molecular simulation packages to achieve faster and more accurate results.
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http://arxiv.org/abs/1303.7011
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