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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12438 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2014-09-08 15:58:00 +00:00
parent bfdd21ffae
commit 6b14499eb2
2 changed files with 14 additions and 12 deletions
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13
doc/fix_qeq.html
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@ -127,11 +127,11 @@ extended Lagrangian method (<I>qeq/dynamic</I>) are different solvers.
</P>
<P>Note that the <I>qeq/point</I> and the <I>qeq/dynamic</I> styles both describe
charges as point charges that interact through 1/r relationship, but
solve partial charges on atoms using different solvers. <I>qeq/point</I>
and the <I>qeq/dynamic</I> styles should yield comparable results if the
QEq parameters and <I>Nevery</I>, cutoff</I>, and <I>tolerance</I> are the same.
<I>qeq/point</I> is typically faster, but <I>qeq/dynamic</I> scales better on
larger sizes.
solve partial charges on atoms using different solvers. Styles
<I>qeq/point</I> and the <I>qeq/dynamic</I> should yield comparable results if
the QEq parameters and <I>Nevery</I>, cutoff</I>, and <I>tolerance</I> are the
same. Style <I>qeq/point</I> is typically faster, but <I>qeq/dynamic</I> scales
better on larger sizes.
</P>
<P>IMPORTANT NOTE: To avoid the evaluation of the derivative of charge
with respect to position, which is typically ill-defined, the system
@ -140,7 +140,8 @@ should have a zero net charge.
<P>IMPORTANT NOTE: Developing QEq parameters (chi, eta, gamma, zeta, and
qcore) is an "art". Charges on atoms are not guaranteed to
equilibrate with arbitrary choices of these parameters. We do not
develop these QEq paramters.
develop these QEq paramters. See the examples/qeq directory for some
examples.
</P>
<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
</P>

13
doc/fix_qeq.txt
View File

@ -121,11 +121,11 @@ extended Lagrangian method ({qeq/dynamic}) are different solvers.
Note that the {qeq/point} and the {qeq/dynamic} styles both describe
charges as point charges that interact through 1/r relationship, but
solve partial charges on atoms using different solvers. {qeq/point}
and the {qeq/dynamic} styles should yield comparable results if the
QEq parameters and {Nevery}, cutoff}, and {tolerance} are the same.
{qeq/point} is typically faster, but {qeq/dynamic} scales better on
larger sizes.
solve partial charges on atoms using different solvers. Styles
{qeq/point} and the {qeq/dynamic} should yield comparable results if
the QEq parameters and {Nevery}, cutoff}, and {tolerance} are the
same. Style {qeq/point} is typically faster, but {qeq/dynamic} scales
better on larger sizes.
IMPORTANT NOTE: To avoid the evaluation of the derivative of charge
with respect to position, which is typically ill-defined, the system
@ -134,7 +134,8 @@ should have a zero net charge.
IMPORTANT NOTE: Developing QEq parameters (chi, eta, gamma, zeta, and
qcore) is an "art". Charges on atoms are not guaranteed to
equilibrate with arbitrary choices of these parameters. We do not
develop these QEq paramters.
develop these QEq paramters. See the examples/qeq directory for some
examples.
[Restart, fix_modify, output, run start/stop, minimize info:]