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Added comment on units

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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5615 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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athomps
2011-02-08 23:18:27 +00:00
parent f903896d3b
commit 5ebee66a24
2 changed files with 8 additions and 6 deletions
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7
doc/fix_qeq_reax.html
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@ -48,11 +48,12 @@ should be formatted as follows:
<PRE>itype chi eta gamma
</PRE>
<P>where <I>itype</I> is the atom type from 1 to Ntypes, <I>chi</I> denotes the
electronegativity in energy units, <I>eta</I> denotes the self-Coulomb
potential in energy units, and <I>gamma</I> denotes the valence orbital
electronegativity in eV, <I>eta</I> denotes the self-Coulomb
potential in eV, and <I>gamma</I> denotes the valence orbital
exponent. Note that these 3 quantities are also in the ReaxFF
potential file, except that eta is defined here as twice the eta value
in the ReaxFF file.
in the ReaxFF file. Note that unlike the rest of LAMMPS, the units
of this fix are hard-coded to be A, eV, and electronic charge.
</P>
<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
</P>

7
doc/fix_qeq_reax.txt
View File

@ -45,11 +45,12 @@ should be formatted as follows:
itype chi eta gamma :pre
where {itype} is the atom type from 1 to Ntypes, {chi} denotes the
electronegativity in energy units, {eta} denotes the self-Coulomb
potential in energy units, and {gamma} denotes the valence orbital
electronegativity in eV, {eta} denotes the self-Coulomb
potential in eV, and {gamma} denotes the valence orbital
exponent. Note that these 3 quantities are also in the ReaxFF
potential file, except that eta is defined here as twice the eta value
in the ReaxFF file.
in the ReaxFF file. Note that unlike the rest of LAMMPS, the units
of this fix are hard-coded to be A, eV, and electronic charge.
[Restart, fix_modify, output, run start/stop, minimize info:]