(29eaf3f0) · Commits · 郑智淋 / lammps

doc/compute_pe_atom.html

+12 −1

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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>

+12 −1

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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:]

+2 −2

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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>

+2 −2

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		@@ -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:]

+2 −1

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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>