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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@1408 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp 2008-01-21 18:56:39 +00:00
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8
doc/compute_pe_atom.html
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@ -55,6 +55,14 @@ E.g. 1/4 of the dihedral energy to each of the 4 atoms.
pairwise interactions between 1-4 atoms. The energy contribution of
these terms is included in the pair energy, not the dihedral energy.
</P>
<P>As an example of per-atom potential energy compared to total potential
energy, these lines in an input script should yield the same result
in the last 2 columns of thermo output:
</P>
<PRE>compute peratom all pe/atom
compute p all sum c_peratom
thermo_style custom step temp etotal press pe c_p
</PRE>
<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

8
doc/compute_pe_atom.txt
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@ -52,6 +52,14 @@ The "dihedral_style charmm"_dihedral_charmm.html style calculates
pairwise interactions between 1-4 atoms. The energy contribution of
these terms is included in the pair energy, not the dihedral energy.
As an example of per-atom potential energy compared to total potential
energy, these lines in an input script should yield the same result
in the last 2 columns of thermo output:
compute peratom all pe/atom
compute p all sum c_peratom
thermo_style custom step temp etotal press pe c_p :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