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Removed redundant and out of scope gjf info from fix_langevin.txt

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charlie sievers 2019-09-25 17:22:15 -07:00
parent b771225f3d
commit 5927f056c5
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doc/src/fix_langevin.txt
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@ -255,20 +255,6 @@ Regardless of the choice of output velocity, the sampling of the configurational
distribution of atom positions is the same, and linearly consistent with the
target temperature.
An example of a reason why to use the {gjf} keyword is the freedom to take a larger time step,
up to the stability limit, while maintaining robust statistics. It is crucial to
recall that while the equilibrium statistics is appropriately sampled, the correct dynamics
of the trajectories may not be for large time steps, as is the case for all thermostats.
All thermostats provide good statistics and dynamics for small time steps.
The 2GJ half-step velocity {vhalf} samples the correct velocity distribution for the {gjf} trajectory.
This updated implementation of the {gjf} thermostat includes the choice between
outputting either the on-site {vfull} or half-step {vhalf} velocity. The on-site
velocity has been updated to be the GJF on-site velocity, and the half-step
velocity is the statistically correct 2GJ velocity. The implementation
also takes advantage of Gaussian distributed random numbers in order to achieve
correct fluctuations.
:line
Styles with a {gpu}, {intel}, {kk}, {omp}, or {opt} suffix are