jianmu
/
lammps
forked from lijiext/lammps
1
0
Fork 0
Code Issues Pull Requests Packages Projects Releases Wiki Activity

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5865 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2011-03-28 14:58:14 +00:00
parent 8aec110fb8
commit 5709901754
2 changed files with 16 additions and 12 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

14
doc/fix_qeq_comb.html
View File

@ -38,12 +38,14 @@
</PRE>
<P><B>Description:</B>
</P>
<P>This fix is designed for use with the pair_style comb command which
implements the COMB COMB (Charge-Optimized Many-Body) potential as
described in <A HREF = "#COMB_1">(COMB_1)</A> and <A HREF = "#COMB_2">(COMB_2)</A>. It performs
the charge equilibration portion of the calculation using the
so-called QEq method, whereby the charge on each atom is adjusted to
minimize the energy of the system.
<P>Perform charge equilibration (QeQ) in conjunction with the COMB
(Charge-Optimized Many-Body) potential as described in
<A HREF = "#COMB_1">(COMB_1)</A> and <A HREF = "#COMB_2">(COMB_2)</A>. It performs the charge
equilibration portion of the calculation using the so-called QEq
method, whereby the charge on each atom is adjusted to minimize the
energy of the system. This fix can only be used with the COMB
potential; see the <A HREF = "fix_qeq_reqx.html">fix qeq/reax</A> command for a QeQ
calculation that can be used with any potential.
</P>
<P>Only charges on the atoms in the specified group are equilibrated.
The fix relies on the pair style (COMB in this case) to calculate the

14
doc/fix_qeq_comb.txt
View File

@ -28,12 +28,14 @@ fix 1 surface qeq/comb 10 0.0001 :pre
[Description:]
This fix is designed for use with the pair_style comb command which
implements the COMB COMB (Charge-Optimized Many-Body) potential as
described in "(COMB_1)"_#COMB_1 and "(COMB_2)"_#COMB_2. It performs
the charge equilibration portion of the calculation using the
so-called QEq method, whereby the charge on each atom is adjusted to
minimize the energy of the system.
Perform charge equilibration (QeQ) in conjunction with the COMB
(Charge-Optimized Many-Body) potential as described in
"(COMB_1)"_#COMB_1 and "(COMB_2)"_#COMB_2. It performs the charge
equilibration portion of the calculation using the so-called QEq
method, whereby the charge on each atom is adjusted to minimize the
energy of the system. This fix can only be used with the COMB
potential; see the "fix qeq/reax"_fix_qeq_reqx.html command for a QeQ
calculation that can be used with any potential.
Only charges on the atoms in the specified group are equilibrated.
The fix relies on the pair style (COMB in this case) to calculate the