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Merge pull request #1707 from charlessievers/lammps_gjf

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Lammps gjf small updates
This commit is contained in:
Axel Kohlmeyer
2019-10-08 23:06:36 +02:00
committed by GitHub
parent 0e10fbb133 9b15f4e2dc
commit e77e286d95
2 changed files with 20 additions and 11 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.