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Qualified the GJF description 

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10923 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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athomps 2013-11-04 02:30:55 +00:00
parent 8d90186b12
commit b14fb8d610
2 changed files with 12 additions and 8 deletions
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10
doc/fix_langevin.html
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@ -244,10 +244,12 @@ effective random force is composed of the average of two random forces
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 statistical distribution of energy for large timesteps, up to
the numerical stability limit. A typical simulation with flexible
hydrogen-carbon covalent bonds can be run with a timestep of 3 fs,
instead of 1 fs with the standard Langevin method.
correct Boltzmann distribution of positions for large timesteps,
up to the numerical stability limit. Because the discretized momenta
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.
</P>
<HR>

10
doc/fix_langevin.txt
View File

@ -232,10 +232,12 @@ effective random force is composed of the average of two random forces
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 statistical distribution of energy for large timesteps, up to
the numerical stability limit. A typical simulation with flexible
hydrogen-carbon covalent bonds can be run with a timestep of 3 fs,
instead of 1 fs with the standard Langevin method.
correct Boltzmann distribution of positions for large timesteps,
up to the numerical stability limit. Because the discretized momenta
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.
:line