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Commit 983e8bb1 authored by Steve Plimpton's avatar Steve Plimpton
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doc page clarifications

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......@@ -214,8 +214,10 @@ which can lead to poor energy conservation. You can test for this in
your system by running a constant NVE simulation with a particular set
of SHAKE parameters and monitoring the energy versus time.
SHAKE or RATTLE should not be used to constrain an angle at 180 degrees
(e.g. linear CO2 molecule). This causes numeric difficulties.
SHAKE or RATTLE should not be used to constrain an angle at 180
degrees (e.g. linear CO2 molecule). This causes numeric difficulties.
You can use "fix rigid or fix rigid/small"_fix_rigid.html instead to
make a linear molecule rigid.
[Related commands:] none
......
......@@ -216,10 +216,10 @@ The "fix box/relax"_fix_box_relax.html command can be used to apply an
external pressure to the simulation box and allow it to shrink/expand
during the minimization.
Only a few other fixes (typically those that apply force constraints)
are invoked during minimization. See the doc pages for individual
"fix"_fix.html commands to see which ones are relevant. Current
examples of fixes that can be used include:
Only a few other fixes (typically those that add forces) are invoked
during minimization. See the doc pages for individual "fix"_fix.html
commands to see which ones are relevant. Current examples of fixes
that can be used include:
"fix addforce"_fix_addforce.html
"fix addtorque"_fix_addtorque.html
......@@ -242,6 +242,11 @@ you MUST enable the "fix_modify"_fix_modify.html {energy} option for
that fix. The doc pages for individual "fix"_fix.html commands
specify if this should be done.
NOTE: The minimizers in LAMMPS do not allow for bonds (or angles, etc)
to be held fixed while atom coordinates are being relaxed, e.g. via
"fix shake"_fix_shake.html or "fix rigid"_fix_rigid.html. See more
info in the Restrictions section below.
:line
[Restrictions:]
......
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