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multiscale
lammps
Commits
983e8bb1
Commit
983e8bb1
authored
6 years ago
by
Steve Plimpton
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doc page clarifications
parent
a33f45f1
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doc/src/fix_shake.txt
+4
-2
4 additions, 2 deletions
doc/src/fix_shake.txt
doc/src/minimize.txt
+9
-4
9 additions, 4 deletions
doc/src/minimize.txt
with
13 additions
and
6 deletions
doc/src/fix_shake.txt
+
4
−
2
View file @
983e8bb1
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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
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doc/src/minimize.txt
+
9
−
4
View file @
983e8bb1
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@@ -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 a
pply
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 a
dd
force
s) 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
...
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@@ -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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