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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@1365 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2008-01-10 15:50:00 +00:00
parent 616ad71c82
commit 29eaf3f060
6 changed files with 32 additions and 8 deletions
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13
doc/compute_pe_atom.html
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@ -55,6 +55,13 @@ 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>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. There are also a few pair styles
for manybody potentials that are not yet instrumented to yield
per-atom energy. See the Restrictions below.
</P>
<P><B>Output info:</B>
</P>
<P>This compute calculates a scalar quantity for each atom, which can be
@ -62,7 +69,11 @@ accessed by any command that uses per-atom computes as input. See
<A HREF = "Section_howto.html#4_15">this section</A> for an overview of LAMMPS
output options.
</P>
<P><B>Restrictions:</B> none
<P><B>Restrictions:</B>
</P>
<P>These pair styles do not yet tabulate per-atom energies to allow them
to work with this compute: <A HREF = "pair_airebo.html">airebo</A>,
<A HREF = "pair_meam.html">meam</A>, and <A HREF = "pair_lj.html">TIP4P</A>.
</P>
<P><B>Related commands:</B>
</P>

13
doc/compute_pe_atom.txt
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@ -52,6 +52,13 @@ 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.
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. There are also a few pair styles
for manybody potentials that are not yet instrumented to yield
per-atom energy. See the Restrictions below.
[Output info:]
This compute calculates a scalar quantity for each atom, which can be
@ -59,7 +66,11 @@ accessed by any command that uses per-atom computes as input. See
"this section"_Section_howto.html#4_15 for an overview of LAMMPS
output options.
[Restrictions:] none
[Restrictions:]
These pair styles do not yet tabulate per-atom energies to allow them
to work with this compute: "airebo"_pair_airebo.html,
"meam"_pair_meam.html, and "TIP4P"_pair_lj.html.
[Related commands:]

4
doc/compute_stress_atom.html
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@ -112,8 +112,8 @@ xx, yy, zz, xy, xz, yz.
</P>
<P><B>Restrictions:</B>
</P>
<P>These pair styles do not yet tabulate per-atom virial information to
allow them to work with this compute: <A HREF = "pair_airebo.html">airebo</A>,
<P>These pair styles do not yet tabulate per-atom virials to allow them
to work with this compute: <A HREF = "pair_airebo.html">airebo</A>,
<A HREF = "pair_meam.html">meam</A>, and <A HREF = "pair_lj.html">TIP4P</A>.
</P>
<P><B>Related commands:</B>

4
doc/compute_stress_atom.txt
View File

@ -108,8 +108,8 @@ xx, yy, zz, xy, xz, yz.
[Restrictions:]
These pair styles do not yet tabulate per-atom virial information to
allow them to work with this compute: "airebo"_pair_airebo.html,
These pair styles do not yet tabulate per-atom virials to allow them
to work with this compute: "airebo"_pair_airebo.html,
"meam"_pair_meam.html, and "TIP4P"_pair_lj.html.
[Related commands:]

3
doc/fix_shake.html
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@ -83,7 +83,8 @@ in the bond are in the group specified with the SHAKE fix.
</P>
<P>The degrees-of-freedom removed by SHAKE bonds and angles are accounted
for in temperature and pressure computations. Similarly, the SHAKE
contribution to the pressure virial is also accounted for.
contribution to the pressure of the system (virial) is also accounted
for.
</P>
<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
</P>

3
doc/fix_shake.txt
View File

@ -72,7 +72,8 @@ in the bond are in the group specified with the SHAKE fix.
The degrees-of-freedom removed by SHAKE bonds and angles are accounted
for in temperature and pressure computations. Similarly, the SHAKE
contribution to the pressure virial is also accounted for.
contribution to the pressure of the system (virial) is also accounted
for.
[Restart, fix_modify, output, run start/stop, minimize info:]