Unverified Commit 1898d48a authored by Andy Simmonett's avatar Andy Simmonett
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Add brief blurb for NH integrator

parent 691ee619
...@@ -1059,6 +1059,23 @@ sampling, and therefore is preferred for most applications. Also note that ...@@ -1059,6 +1059,23 @@ sampling, and therefore is preferred for most applications. Also note that
:code:`LangevinIntegrator`\ , like :code:`LangevinMiddleIntegrator`\ , is a leapfrog :code:`LangevinIntegrator`\ , like :code:`LangevinMiddleIntegrator`\ , is a leapfrog
integrator, so the velocities are offset by half a time step from the positions. integrator, so the velocities are offset by half a time step from the positions.
Nosé-Hoover Integrator
----------------------
The :code:`NoseHooverIntegrator` uses the same "middle" leapfrog propagation
algorithm as :code:`LangevinMiddleIntegrator`, but replaces the stochastic
temperature control with a velocity scaling algorithm that produces more
accurate transport properties :cite:`Basconi2013`. This velocity scaling
results from propagating a chain of extra variables, which slightly reduces the
computational efficiency with respect to :code:`LangevinMiddleIntegrator`. The
integrator is minimally created by specifying only the timestep::
integrator = NoseHooverIntegrator(0.004*picoseconds)
However, many optional settings may be tuned as described XXXXXXXX. Note that
for this integrator, the velocities are offset by half a time step from the
positions.
Leapfrog Verlet Integrator Leapfrog Verlet Integrator
-------------------------- --------------------------
......
...@@ -41,6 +41,17 @@ ...@@ -41,6 +41,17 @@
doi = {10.1103/PhysRevLett.100.020603}, doi = {10.1103/PhysRevLett.100.020603},
} }
@article{Basconi2013,
title = {Effects of Temperature Control Algorithms on Transport Properties and Kinetics in Molecular Dynamics Simulations},
author = {Joseph E. Bascon and Michael R. Shirts},
journal = {Journal of Chemical Theory and Computation},
volume = {9},
issue = {7},
pages = {2887-2899},
year = {2013},
doi= {https://doi.org/10.1021/ct400109a}
}
@article{Berendsen1987 @article{Berendsen1987
author = {Berendsen, H. J. C. and Grigera, J. R. and Straatsma, T. P.}, author = {Berendsen, H. J. C. and Grigera, J. R. and Straatsma, T. P.},
title = {The missing term in effective pair potentials}, title = {The missing term in effective pair potentials},
......
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