ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

Added the change to langevin gjf documentation

Browse Source
This commit is contained in:
charlie sievers
2019-10-08 12:47:30 -07:00
parent b13be8f953
commit 9b15f4e2dc
1 changed files with 3 additions and 3 deletions
Download Patch File Download Diff File Expand all files Collapse all files

6
doc/src/fix_langevin.txt
View File

@ -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 is shown to be systematically lower than the target temperature by a small
amount, which grows quadratically with the timestep. amount, which grows quadratically with the timestep.
The {gjf} option {vhalf} outputs the 2GJ half-step velocity given in The {gjf} option {vhalf} outputs the 2GJ half-step velocity given in
"Gronbech Jensen/Gronbech-Jensen"_#2Gronbech-Jensen; this velocity is shown "Gronbech Jensen/Gronbech-Jensen"_#2Gronbech-Jensen; for linear systems,
to not have any linear statistical errors for any stable time step. this velocity is shown to not have any statistical errors for any stable time step.
An overview of statistically correct Boltzmann and Maxwell-Boltzmann An overview of statistically correct Boltzmann and Maxwell-Boltzmann
sampling of true on-site and true half-step velocities is given in 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 Regardless of the choice of output velocity, the sampling of the configurational
distribution of atom positions is the same, and linearly consistent with the distribution of atom positions is the same, and linearly consistent with the
target temperature. target temperature.