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first draft of documentation for respa

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Steven Strong
2016-09-23 22:24:27 -06:00
parent 7fc4d46a41
commit d7dcbcfbd9
1 changed files with 18 additions and 0 deletions
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18
doc/src/fix_flow_gauss.txt
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@ -93,6 +93,19 @@ work on the system must have {fix_modify energy yes} set as well. This
includes thermostat fixes and any constraints that hold the positions
of wall atoms fixed, such as "fix spring/self"_fix_spring_self.html.
NOTE: If this fix is used in a simulation with a "r-RESPA"_run_style.html
integrator, the applied acceleration must be computed and applied at the same
r-RESPA level as the interactions between the flowing fluid and the obstacle.
The r-RESPA level at which the acceleration is applied can be changed using
the "fix_modify"_fix_modify.html {respa} option discussed below. If the
flowing fluid and the obstacle interact through multiple interactions that are
computed at different r-RESPA levels, then there must be a separate flow/gauss
fix for each level. For example, if the flowing fluid and obstacle interact
through pairwise and long-range Coulomb interactions, which are computed at
r-RESPA levels 3 and 4, respectively, then there must be two separate
flow/gauss fixes, one that specifies {fix_modify respa 3} and one with
{fix_modify respa 4}.
:line
[Restart, fix_modify, output, run start/stop, minimize info:]
@ -109,6 +122,11 @@ fix to subtract the work done from the
system's potential energy as part of "thermodynamic
output"_thermo_style.html.
The "fix_modify"_fix_modify.html {respa} option is supported by this
fix. This allows the user to set at which level of the "r-RESPA"_run_style.html
integrator the fix computes and adds the external acceleration. Default is the
outermost level.
This fix computes a global scalar and a global 3-vector of forces,
which can be accessed by various "output
commands"_Section_howto.html#howto_15. The scalar is the negative of the