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Added comment about optimised damping coefficient for BD

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This commit is contained in:
Oliver Henrich
2017-09-05 11:35:26 +01:00
parent 12fe614ddf
commit f7715ab6ce
1 changed files with 9 additions and 3 deletions
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12
doc/src/fix_nve_dotc_langevin.txt
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@ -24,7 +24,8 @@ keyword = {angmom} :l
[Examples:]
fix 1 all nve/dotc/langevin 1.0 1.0 0.03 457145 angmom 10 :pre
fix 1 all nve/dotc/langevin 1.0 1.0 0.03 457145 angmom 10
fix 1 all nve/dotc/langevin 0.1 0.1 78.9375 457145 angmom 10 :pre
[Description:]
@ -78,7 +79,9 @@ a Gaussian random number) for speed.
:line
{Tstart} and {Tstop} have to be constant values, i.e. they cannot
be variables.
be variables. If used together with the oxDNA force field for
coarse-grained simulation of DNA please note that T = 0.1 in oxDNA units
corresponds to T = 300 K.
The {damp} parameter is specified in time units and determines how
rapidly the temperature is relaxed. For example, a value of 0.03
@ -89,6 +92,9 @@ viscosity of the solvent, i.e. a small relaxation time implies a
hi-viscosity solvent and vice versa. See the discussion about gamma
and viscosity in the documentation for the "fix
viscous"_fix_viscous.html command for more details.
Note that the value 78.9375 in the second example above corresponds
to a diffusion constant, which is about an order of magnitude larger
than realistic ones. This has been used to sample configurations faster.
The random # {seed} must be a positive integer. A Marsaglia random
number generator is used. Each processor uses the input seed to
@ -120,7 +126,7 @@ LAMMPS"_Section_start.html#start_3 section for more info on packages.
[Related commands:]
"fix nve"_fix_nve.html, "fix langevin"_fix_langevin.html, "fix nve/dot"_fix_nve_dot.html,
"fix nve"_fix_nve.html, "fix langevin"_fix_langevin.html, "fix nve/dot"_fix_nve_dot.html, "bond_style oxdna/fene"_bond_oxdna.html, "bond_style oxdna2/fene"_bond_oxdna.html, "pair_style oxdna/excv"_pair_oxdna.html, "pair_style oxdna2/excv"_pair_oxdna2.html
[Default:] none