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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10184 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2013-06-28 21:30:18 +00:00
parent 1f4b523d6b
commit 9958dfe267
4 changed files with 16 additions and 10 deletions
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3
doc/pair_eim.html
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@ -88,6 +88,9 @@ command, where N is the number of LAMMPS atom types:
<LI>EIM potential file
<LI>N element names = mapping of EIM elements to atom types
</UL>
<P>See the <A HREF = "pair_coeff.html">pair_coeff</A> doc page for alternate ways
to specify the path for the potential file.
</P>
<P>As an example like one of those above, suppose you want to model a
system with Na and Cl atoms. If your LAMMPS simulation has 4 atoms
types and you want the 1st 3 to be Na, and the 4th to be Cl, you would

3
doc/pair_eim.txt
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@ -84,6 +84,9 @@ Elem1, Elem2, ...
EIM potential file
N element names = mapping of EIM elements to atom types :ul
See the "pair_coeff"_pair_coeff.html doc page for alternate ways
to specify the path for the potential file.
As an example like one of those above, suppose you want to model a
system with Na and Cl atoms. If your LAMMPS simulation has 4 atoms
types and you want the 1st 3 to be Na, and the 4th to be Cl, you would

10
doc/pair_nb3b_harmonic.html
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@ -44,12 +44,12 @@ number of LAMMPS atom types:
<P>See the <A HREF = "pair_coeff.html">pair_coeff</A> doc page for alternate ways
to specify the path for the potential file.
</P>
<P>As an example, imagine a file SiC.nb3bharmonic has potential values
<P>As an example, imagine a file SiC.nb3b.harmonic has potential values
for Si and C. If your LAMMPS simulation has 4 atoms types and you
want the 1st 3 to be Si, and the 4th to be C, you would use the
following pair_coeff command:
</P>
<PRE>pair_coeff * * SiC.nb3bharmonic Si Si Si C
<PRE>pair_coeff * * SiC.nb3b.harmonic Si Si Si C
</PRE>
<P>The 1st 2 arguments must be * * so as to span all LAMMPS atom types.
The first three Si arguments map LAMMPS atom types 1,2,3 to the Si
@ -61,11 +61,11 @@ NULL values are placeholders for atom types that will be used with
other potentials. An example of a pair_coeff command for use with the
<I>hybrid</I> pair style is:
</P>
<P>pair_coeff * * 3bnbharm MgOH.3bnbharm Mg O H
<P>pair_coeff * * nb3b/harmonic MgOH.nb3b.harmonic Mg O H
</P>
<P>Three-body nonbonded harmonic files in the <I>potentials</I> directory of
the LAMMPS distribution have a ".nb3bharmonic" suffix. Lines that are
not blank or comments (starting with #) define parameters for a
the LAMMPS distribution have a ".nb3b.harmonic" suffix. Lines that
are not blank or comments (starting with #) define parameters for a
triplet of elements.
</P>
<P>Each entry has six arguments. The first three are atom types as

10
doc/pair_nb3b_harmonic.txt
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@ -41,12 +41,12 @@ N element names = mapping of elements to atom types :ul
See the "pair_coeff"_pair_coeff.html doc page for alternate ways
to specify the path for the potential file.
As an example, imagine a file SiC.nb3bharmonic has potential values
As an example, imagine a file SiC.nb3b.harmonic has potential values
for Si and C. If your LAMMPS simulation has 4 atoms types and you
want the 1st 3 to be Si, and the 4th to be C, you would use the
following pair_coeff command:
pair_coeff * * SiC.nb3bharmonic Si Si Si C :pre
pair_coeff * * SiC.nb3b.harmonic Si Si Si C :pre
The 1st 2 arguments must be * * so as to span all LAMMPS atom types.
The first three Si arguments map LAMMPS atom types 1,2,3 to the Si
@ -58,11 +58,11 @@ NULL values are placeholders for atom types that will be used with
other potentials. An example of a pair_coeff command for use with the
{hybrid} pair style is:
pair_coeff * * 3bnbharm MgOH.3bnbharm Mg O H
pair_coeff * * nb3b/harmonic MgOH.nb3b.harmonic Mg O H
Three-body nonbonded harmonic files in the {potentials} directory of
the LAMMPS distribution have a ".nb3bharmonic" suffix. Lines that are
not blank or comments (starting with #) define parameters for a
the LAMMPS distribution have a ".nb3b.harmonic" suffix. Lines that
are not blank or comments (starting with #) define parameters for a
triplet of elements.
Each entry has six arguments. The first three are atom types as