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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5964 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2011-04-16 22:25:00 +00:00
parent 888bee024a
commit 70a043a91e
2 changed files with 8 additions and 2 deletions
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5
doc/compute_pe_atom.html
View File

@ -61,7 +61,10 @@ thermo_style custom step temp etotal press pe c_pe
<P>IMPORTANT NOTE: The per-atom energy does NOT include contributions due
to long-range Coulombic interactions (via the
<A HREF = "kspace_style.html">kspace_style</A> command). It's not clear this
contribution can easily be computed.
contribution can easily be computed. It also does not include any
Lennard-Jones tail corrections invoked by the <A HREF = "pair_modify.html">pair_modify tail
yes</A> command, since those are global contributions to
the system energy.
</P>
<P><B>Output info:</B>
</P>

5
doc/compute_pe_atom.txt
View File

@ -58,7 +58,10 @@ thermo_style custom step temp etotal press pe c_pe :pre
IMPORTANT NOTE: The per-atom energy does NOT include contributions due
to long-range Coulombic interactions (via the
"kspace_style"_kspace_style.html command). It's not clear this
contribution can easily be computed.
contribution can easily be computed. It also does not include any
Lennard-Jones tail corrections invoked by the "pair_modify tail
yes"_pair_modify.html command, since those are global contributions to
the system energy.
[Output info:]