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Added the change to langevin gjf documentation

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charlie sievers 2019-10-08 12:47:30 -07:00
parent b13be8f953
commit 9b15f4e2dc
1 changed files with 3 additions and 3 deletions
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doc/src/fix_langevin.txt
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@ -246,11 +246,11 @@ velocity given in "Gronbech-Jensen/Farago"_#Gronbech-Jensen; this velocity
is shown to be systematically lower than the target temperature by a small
amount, which grows quadratically with the timestep.
The {gjf} option {vhalf} outputs the 2GJ half-step velocity given in
"Gronbech Jensen/Gronbech-Jensen"_#2Gronbech-Jensen; this velocity is shown
to not have any linear statistical errors for any stable time step.
"Gronbech Jensen/Gronbech-Jensen"_#2Gronbech-Jensen; for linear systems,
this velocity is shown to not have any statistical errors for any stable time step.
An overview of statistically correct Boltzmann and Maxwell-Boltzmann
sampling of true on-site and true half-step velocities is given in
"Gronbech-Jensen_#1Gronbech-Jensen.
"Gronbech-Jensen"_#1Gronbech-Jensen.
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.