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

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sjplimp
2011-03-28 14:58:14 +00:00
parent 8aec110fb8
commit 5709901754
2 changed files with 16 additions and 12 deletions
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14
doc/fix_qeq_comb.html
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@ -38,12 +38,14 @@
</PRE> </PRE>
<P><B>Description:</B> <P><B>Description:</B>
</P> </P>
<P>This fix is designed for use with the pair_style comb command which <P>Perform charge equilibration (QeQ) in conjunction with the COMB
implements the COMB COMB (Charge-Optimized Many-Body) potential as (Charge-Optimized Many-Body) potential as described in
described in <A HREF = "#COMB_1">(COMB_1)</A> and <A HREF = "#COMB_2">(COMB_2)</A>. It performs <A HREF = "#COMB_1">(COMB_1)</A> and <A HREF = "#COMB_2">(COMB_2)</A>. It performs the charge
the charge equilibration portion of the calculation using the equilibration portion of the calculation using the so-called QEq
so-called QEq method, whereby the charge on each atom is adjusted to method, whereby the charge on each atom is adjusted to minimize the
minimize the energy of the system. 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>
<P>Only charges on the atoms in the specified group are equilibrated. <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 The fix relies on the pair style (COMB in this case) to calculate the

14
doc/fix_qeq_comb.txt
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@ -28,12 +28,14 @@ fix 1 surface qeq/comb 10 0.0001 :pre
[Description:] [Description:]
This fix is designed for use with the pair_style comb command which Perform charge equilibration (QeQ) in conjunction with the COMB
implements the COMB COMB (Charge-Optimized Many-Body) potential as (Charge-Optimized Many-Body) potential as described in
described in "(COMB_1)"_#COMB_1 and "(COMB_2)"_#COMB_2. It performs "(COMB_1)"_#COMB_1 and "(COMB_2)"_#COMB_2. It performs the charge
the charge equilibration portion of the calculation using the equilibration portion of the calculation using the so-called QEq
so-called QEq method, whereby the charge on each atom is adjusted to method, whereby the charge on each atom is adjusted to minimize the
minimize the energy of the system. 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. 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 The fix relies on the pair style (COMB in this case) to calculate the