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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@445 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2007-03-27 16:56:45 +00:00
parent 610099ab06
commit 4d7e96d6ae
2 changed files with 26 additions and 10 deletions
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18
doc/minimize.html
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@ -78,11 +78,19 @@ includes the energy change and convergence criteria information.
<P>Two features that are not yet implemented listed here, in case someone
knows how they could be coded:
</P>
<P>Two fixes not invoked by a minimization are <A HREF = "fix_shake.html">fix shake</A>
and <A HREF = "fix_rigid.html">fix rigid</A>. The effect of a fix shake can be
approximated during a minimization by using stiff spring constants for
the bonds and/or angles that would normally be constrained by the
SHAKE algorithm.
<P>It is an error to use <A HREF = "fix_shake.html">fix shake</A> with minimization
because it turns off bonds that should be included in the potential
energy of the system. The effect of a fix shake can be approximated
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>
<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

18
doc/minimize.txt
View File

@ -75,11 +75,19 @@ includes the energy change and convergence criteria information.
Two features that are not yet implemented listed here, in case someone
knows how they could be coded:
Two fixes not invoked by a minimization are "fix shake"_fix_shake.html
and "fix rigid"_fix_rigid.html. The effect of a fix shake can be
approximated during a minimization by using stiff spring constants for
the bonds and/or angles that would normally be constrained by the
SHAKE algorithm.
It is an error to use "fix shake"_fix_shake.html with minimization
because it turns off bonds that should be included in the potential
energy of the system. The effect of a fix shake can be approximated
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.
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