(28fce3b0) · Commits · 郑智淋 / lammps

doc/Section_example.html

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		@@ -47,6 +47,7 @@ Site</A>.
		<TR><TD >peptide</TD><TD > dynamics of a small solvated peptide chain (5-mer)</TD></TR>
		<TR><TD >peri</TD><TD > Peridynamics example of cylinder hit by projectile</TD></TR>
		<TR><TD >pour</TD><TD > pouring of granular particles into a 3d box, then chute flow</TD></TR>
		<TR><TD >reax</TD><TD > simple example for ReaxFF force field</TD></TR>
		<TR><TD >rigid</TD><TD > rigid bodies modeled as independent or coupled</TD></TR>
		<TR><TD >shear</TD><TD > sideways shear applied to 2d solid, with and without a void
		</TD></TR></TABLE></DIV>

doc/Section_example.txt

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		@@ -43,6 +43,7 @@ obstacle: flow around two voids in a 2d channel
		peptide: dynamics of a small solvated peptide chain (5-mer)
		peri: Peridynamics example of cylinder hit by projectile
		pour: pouring of granular particles into a 3d box, then chute flow
		reax: simple example for ReaxFF force field
		rigid: rigid bodies modeled as independent or coupled
		shear: sideways shear applied to 2d solid, with and without a void :tb(s=:)

doc/Section_history.html

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		@@ -31,11 +31,13 @@ GranFlow for granular materials.
		are being worked on; some haven't been implemented because of lack of
		time or interest; others are just a lot of work!
		</P>
		<UL><LI>NPT with changing box shape (Parinello-Rahman)
		<LI>long-range point dipole solver
		<UL><LI>coupling to finite elements
		<LI>new ReaxFF implementation (in addition to existing one)
		<LI>stochastic rotation dynamics
		<LI>Stokesian dynamics via fast lubrication dynamics
		<LI>NPT with changing box shape (Parinello-Rahman)
		<LI>long-range point-dipole solver
		<LI>torsional shear boundary conditions and temperature calculation
		<LI>charge equilibration
		<LI>ReaxFF force field from Bill Goddard's group
		</UL>
		<HR>

doc/Section_history.txt

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		@@ -28,11 +28,13 @@ These are new features we'd like to eventually add to LAMMPS. Some
		are being worked on; some haven't been implemented because of lack of
		time or interest; others are just a lot of work!

		coupling to finite elements
		new ReaxFF implementation (in addition to existing one)
		stochastic rotation dynamics
		Stokesian dynamics via fast lubrication dynamics
		NPT with changing box shape (Parinello-Rahman)
		long-range point dipole solver
		torsional shear boundary conditions and temperature calculation
		charge equilibration
		ReaxFF force field from Bill Goddard's group :ul
		long-range point-dipole solver
		torsional shear boundary conditions and temperature calculation :ul

		:line

doc/Section_intro.html

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		@@ -192,6 +192,11 @@ commands)
		<LI> rRESPA hierarchical timestepping
		<LI> parallel tempering (replica exchange)
		</UL>
		<P>Diagnostics: h4
		(<A HREF = "fix.html">fix</A> command, <A HREF = "compute.html">compute</A> command)
		</P>
		<P> see the various flavors of the fix and compute commands
		</P>
		<H4>Output
		</H4>
		<P>(<A HREF = "dump.html">dump</A>, <A HREF = "restart.html">restart</A> commands)
		@@ -208,9 +213,9 @@ commands)
		<H4>Pre- and post-processing
		</H4>
		<P>Our group has also written and released a separate toolkit called
		<A HREF = "http://www.cs.sandia.gov/~sjplimp/pizza.html">Pizza.py</A> which provides tools for doing setup, analysis,
		<A HREF = "http://www.sandia.gov/~sjplimp/pizza.html">Pizza.py</A> which provides tools for doing setup, analysis,
		plotting, and visualization for LAMMPS simulations. Pizza.py is
		written in <A HREF = "http://www.python.org">Python</A> and is available for download from <A HREF = "http://www.cs.sandia.gov/~sjplimp/pizza.html">the
		written in <A HREF = "http://www.python.org">Python</A> and is available for download from <A HREF = "http://www.sandia.gov/~sjplimp/pizza.html">the
		Pizza.py WWW site</A>.
		</P>

		@@ -246,10 +251,10 @@ section</A>. However, many people use other codes or
		write their own tools for these tasks.
		</P>
		<P>As noted above, our group has also written and released a separate
		toolkit called <A HREF = "http://www.cs.sandia.gov/~sjplimp/pizza.html">Pizza.py</A> which addresses some of the listed
		toolkit called <A HREF = "http://www.sandia.gov/~sjplimp/pizza.html">Pizza.py</A> which addresses some of the listed
		bullets. It provides tools for doing setup, analysis, plotting, and
		visualization for LAMMPS simulations. Pizza.py is written in
		<A HREF = "http://www.python.org">Python</A> and is available for download from <A HREF = "http://www.cs.sandia.gov/~sjplimp/pizza.html">the Pizza.py WWW
		<A HREF = "http://www.python.org">Python</A> and is available for download from <A HREF = "http://www.sandia.gov/~sjplimp/pizza.html">the Pizza.py WWW
		site</A>.
		</P>
		<P>LAMMPS requires as input a list of initial atom coordinates and types,
		@@ -471,6 +476,14 @@ the list.


		<DIV ALIGN=center><TABLE BORDER=1 >
		<TR><TD >compute heat/flux for Green-Kubo </TD><TD > Reese Jones (Sandia), Philip Howell (Siemens), Vikas Varsney (AFRL)</TD></TR>
		<TR><TD >region cone </TD><TD > Pim Schravendijk</TD></TR>
		<TR><TD >fix reax/bonds </TD><TD > Aidan Thompson (Sandia)</TD></TR>
		<TR><TD >pair born/coul/long </TD><TD > Ahmed Ismail (Sandia)</TD></TR>
		<TR><TD >fix ttm </TD><TD > Paul Crozier (Sandia) and Carolyn Phillips (U Michigan)</TD></TR>
		<TR><TD >fix box/relax </TD><TD > Aidan Thompson and David Olmsted (Sandia)</TD></TR>
		<TR><TD >ReaxFF potential </TD><TD > Aidan Thompson (Sandia) and Hansohl Cho (MIT)</TD></TR>
		<TR><TD >compute cna/atom </TD><TD > Wan Liang (Chinese Academy of Sciences)</TD></TR>
		<TR><TD >Tersoff/ZBL potential </TD><TD > Dave Farrell (Northwestern U)</TD></TR>
		<TR><TD >peridynamics </TD><TD > Mike Parks (Sandia)</TD></TR>
		<TR><TD >fix smd for steered MD </TD><TD > Axel Kohlmeyer (U Penn)</TD></TR>

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