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Tweaked GJF text 

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12339 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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athomps 2014-08-20 22:34:45 +00:00
parent 6a587c11c6
commit 47d7083863
2 changed files with 18 additions and 10 deletions
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14
doc/fix_langevin.html
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@ -245,11 +245,14 @@ representing half-contributions from the previous and current time
intervals. This discretization has been shown to be consistent with
the underlying physical model of Langevin dynamics and produces the
correct Boltzmann distribution of positions for large timesteps,
up to the numerical stability limit. Because the discretized momenta
up to the numerical stability limit. In common with all
methods based on Verlet integration, the discretized velocities
generated by the time integration scheme are not exactly conjugate
to the positions, the kinetic energy distribution is systematically
lower than the Boltzmann distribution by an amount that
grows with the timestep.
to the positions. As a result the temperature computed from the
discretized velocities will be systematically lower than the
target temperature, by an amount that grows with the timestep.
Nonetheless, the distribution of positions will be consistent
with the target temperature.
</P>
<HR>
@ -312,6 +315,7 @@ types, tally = no, zero = no, gjf = no.
<A NAME = "Gronbech-Jensen"></A>
<P><B>(Gronbech-Jensen)</B> Gronbech-Jensen and Farago, Mol Phys, 111, 983
(2013); Gronbech-Jensen, Hayre, and Farago, arXiv:1303.7011.v2 (2013)
(2013); Gronbech-Jensen, Hayre, and Farago, Comp Phys Comm,
185, 524 (2014)
</P>
</HTML>

14
doc/fix_langevin.txt
View File

@ -233,11 +233,14 @@ representing half-contributions from the previous and current time
intervals. This discretization has been shown to be consistent with
the underlying physical model of Langevin dynamics and produces the
correct Boltzmann distribution of positions for large timesteps,
up to the numerical stability limit. Because the discretized momenta
up to the numerical stability limit. In common with all
methods based on Verlet integration, the discretized velocities
generated by the time integration scheme are not exactly conjugate
to the positions, the kinetic energy distribution is systematically
lower than the Boltzmann distribution by an amount that
grows with the timestep.
to the positions. As a result the temperature computed from the
discretized velocities will be systematically lower than the
target temperature, by an amount that grows with the timestep.
Nonetheless, the distribution of positions will be consistent
with the target temperature.
:line
@ -297,4 +300,5 @@ types, tally = no, zero = no, gjf = no.
:link(Gronbech-Jensen)
[(Gronbech-Jensen)] Gronbech-Jensen and Farago, Mol Phys, 111, 983
(2013); Gronbech-Jensen, Hayre, and Farago, arXiv:1303.7011.v2 (2013)
(2013); Gronbech-Jensen, Hayre, and Farago, Comp Phys Comm,
185, 524 (2014)