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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@447 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp 2007-03-27 17:01:13 +00:00
parent 41ad4ca7ef
commit 459d28678d
2 changed files with 16 additions and 14 deletions
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15
doc/minimize.html
View File

@ -75,7 +75,7 @@ includes the energy change and convergence criteria information.
</P>
<P><B>Restrictions:</B>
</P>
<P>Two features that are not yet implemented listed here, in case someone
<P>Features that are not yet implemented listed here, in case someone
knows how they could be coded:
</P>
<P>It is an error to use <A HREF = "fix_shake.html">fix shake</A> with minimization
@ -85,12 +85,13 @@ during a minimization by using stiff spring constants for the bonds
and/or angles that would normally be constrained by the SHAKE
algorithm.
</P>
<P>"Fix rigid" is also not supported by minimization. It is not an error
to have it defined, but the energy minimization will not keep the
defined body(s) rigid during the minimization. Note that if bonds,
angles, etc internal to a rigid body have been turned off (e.g. via
<A HREF = "neigh_modify.html">neigh_modify exclude</A>), they will not contribute to
the potential energy which is probably not what is desired.
<P><A HREF = "fix_rigid.html">Fix rigid</A> is also not supported by minimization. It
is not an error to have it defined, but the energy minimization will
not keep the defined body(s) rigid during the minimization. Note that
if bonds, angles, etc internal to a rigid body have been turned off
(e.g. via <A HREF = "neigh_modify.html">neigh_modify exclude</A>), they will not
contribute to the potential energy which is probably not what is
desired.
</P>
<P>The volume of the simulation domain is not allowed to change during a
minimzation. Ideally we would allow a fix such as <I>npt</I> to impose an

15
doc/minimize.txt
View File

@ -72,7 +72,7 @@ includes the energy change and convergence criteria information.
[Restrictions:]
Two features that are not yet implemented listed here, in case someone
Features that are not yet implemented listed here, in case someone
knows how they could be coded:
It is an error to use "fix shake"_fix_shake.html with minimization
@ -82,12 +82,13 @@ during a minimization by using stiff spring constants for the bonds
and/or angles that would normally be constrained by the SHAKE
algorithm.
"Fix rigid" is also not supported by minimization. It is not an error
to have it defined, but the energy minimization will not keep the
defined body(s) rigid during the minimization. Note that if bonds,
angles, etc internal to a rigid body have been turned off (e.g. via
"neigh_modify exclude"_neigh_modify.html), they will not contribute to
the potential energy which is probably not what is desired.
"Fix rigid"_fix_rigid.html is also not supported by minimization. It
is not an error to have it defined, but the energy minimization will
not keep the defined body(s) rigid during the minimization. Note that
if bonds, angles, etc internal to a rigid body have been turned off
(e.g. via "neigh_modify exclude"_neigh_modify.html), they will not
contribute to the potential energy which is probably not what is
desired.
The volume of the simulation domain is not allowed to change during a
minimzation. Ideally we would allow a fix such as {npt} to impose an