forked from lijiext/lammps
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@ -47,6 +47,7 @@ Site</A>.
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<TR><TD >peptide</TD><TD > dynamics of a small solvated peptide chain (5-mer)</TD></TR>
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<TR><TD >peri</TD><TD > Peridynamics example of cylinder hit by projectile</TD></TR>
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<TR><TD >pour</TD><TD > pouring of granular particles into a 3d box, then chute flow</TD></TR>
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<TR><TD >reax</TD><TD > simple example for ReaxFF force field</TD></TR>
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<TR><TD >rigid</TD><TD > rigid bodies modeled as independent or coupled</TD></TR>
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<TR><TD >shear</TD><TD > sideways shear applied to 2d solid, with and without a void
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</TD></TR></TABLE></DIV>
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@ -43,6 +43,7 @@ obstacle: flow around two voids in a 2d channel
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peptide: dynamics of a small solvated peptide chain (5-mer)
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peri: Peridynamics example of cylinder hit by projectile
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pour: pouring of granular particles into a 3d box, then chute flow
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reax: simple example for ReaxFF force field
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rigid: rigid bodies modeled as independent or coupled
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shear: sideways shear applied to 2d solid, with and without a void :tb(s=:)
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@ -31,11 +31,13 @@ GranFlow for granular materials.
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are being worked on; some haven't been implemented because of lack of
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time or interest; others are just a lot of work!
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</P>
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<UL><LI>NPT with changing box shape (Parinello-Rahman)
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<LI>long-range point dipole solver
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<LI>torsional shear boundary conditions and temperature calculation
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<LI>charge equilibration
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<LI>ReaxFF force field from Bill Goddard's group
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<UL><LI>coupling to finite elements
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<LI>new ReaxFF implementation (in addition to existing one)
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<LI>stochastic rotation dynamics
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<LI>Stokesian dynamics via fast lubrication dynamics
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<LI>NPT with changing box shape (Parinello-Rahman)
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<LI>long-range point-dipole solver
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<LI>torsional shear boundary conditions and temperature calculation
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</UL>
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<HR>
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@ -28,11 +28,13 @@ These are new features we'd like to eventually add to LAMMPS. Some
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are being worked on; some haven't been implemented because of lack of
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time or interest; others are just a lot of work!
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coupling to finite elements
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new ReaxFF implementation (in addition to existing one)
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stochastic rotation dynamics
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Stokesian dynamics via fast lubrication dynamics
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NPT with changing box shape (Parinello-Rahman)
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long-range point dipole solver
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torsional shear boundary conditions and temperature calculation
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charge equilibration
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ReaxFF force field from Bill Goddard's group :ul
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long-range point-dipole solver
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torsional shear boundary conditions and temperature calculation :ul
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:line
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@ -192,6 +192,11 @@ commands)
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<LI> rRESPA hierarchical timestepping
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<LI> parallel tempering (replica exchange)
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</UL>
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<P>Diagnostics: h4
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(<A HREF = "fix.html">fix</A> command, <A HREF = "compute.html">compute</A> command)
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</P>
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<P> see the various flavors of the fix and compute commands
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</P>
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<H4>Output
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</H4>
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<P>(<A HREF = "dump.html">dump</A>, <A HREF = "restart.html">restart</A> commands)
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@ -208,9 +213,9 @@ commands)
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<H4>Pre- and post-processing
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</H4>
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<P>Our group has also written and released a separate toolkit called
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<A HREF = "http://www.cs.sandia.gov/~sjplimp/pizza.html">Pizza.py</A> which provides tools for doing setup, analysis,
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<A HREF = "http://www.sandia.gov/~sjplimp/pizza.html">Pizza.py</A> which provides tools for doing setup, analysis,
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plotting, and visualization for LAMMPS simulations. Pizza.py is
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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
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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
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Pizza.py WWW site</A>.
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</P>
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@ -246,10 +251,10 @@ section</A>. However, many people use other codes or
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write their own tools for these tasks.
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</P>
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<P>As noted above, our group has also written and released a separate
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toolkit called <A HREF = "http://www.cs.sandia.gov/~sjplimp/pizza.html">Pizza.py</A> which addresses some of the listed
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toolkit called <A HREF = "http://www.sandia.gov/~sjplimp/pizza.html">Pizza.py</A> which addresses some of the listed
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bullets. It provides tools for doing setup, analysis, plotting, and
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visualization for LAMMPS simulations. Pizza.py is written in
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<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
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<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
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site</A>.
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</P>
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<P>LAMMPS requires as input a list of initial atom coordinates and types,
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@ -471,6 +476,14 @@ the list.
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<DIV ALIGN=center><TABLE BORDER=1 >
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<TR><TD >compute heat/flux for Green-Kubo </TD><TD > Reese Jones (Sandia), Philip Howell (Siemens), Vikas Varsney (AFRL)</TD></TR>
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<TR><TD >region cone </TD><TD > Pim Schravendijk</TD></TR>
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<TR><TD >fix reax/bonds </TD><TD > Aidan Thompson (Sandia)</TD></TR>
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<TR><TD >pair born/coul/long </TD><TD > Ahmed Ismail (Sandia)</TD></TR>
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<TR><TD >fix ttm </TD><TD > Paul Crozier (Sandia) and Carolyn Phillips (U Michigan)</TD></TR>
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<TR><TD >fix box/relax </TD><TD > Aidan Thompson and David Olmsted (Sandia)</TD></TR>
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<TR><TD >ReaxFF potential </TD><TD > Aidan Thompson (Sandia) and Hansohl Cho (MIT)</TD></TR>
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<TR><TD >compute cna/atom </TD><TD > Wan Liang (Chinese Academy of Sciences)</TD></TR>
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<TR><TD >Tersoff/ZBL potential </TD><TD > Dave Farrell (Northwestern U)</TD></TR>
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<TR><TD >peridynamics </TD><TD > Mike Parks (Sandia)</TD></TR>
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<TR><TD >fix smd for steered MD </TD><TD > Axel Kohlmeyer (U Penn)</TD></TR>
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@ -191,6 +191,11 @@ Integrators :h4
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rRESPA hierarchical timestepping
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parallel tempering (replica exchange) :ul
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Diagnostics: h4
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("fix"_fix.html command, "compute"_compute.html command)
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see the various flavors of the fix and compute commands
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Output :h4
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("dump"_dump.html, "restart"_restart.html commands)
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@ -211,7 +216,7 @@ plotting, and visualization for LAMMPS simulations. Pizza.py is
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written in "Python"_python and is available for download from "the
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Pizza.py WWW site"_pizza.
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:link(pizza,http://www.cs.sandia.gov/~sjplimp/pizza.html)
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:link(pizza,http://www.sandia.gov/~sjplimp/pizza.html)
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:link(python,http://www.python.org)
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:line
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@ -457,6 +462,14 @@ the list.
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:link(sjp,http://www.cs.sandia.gov/~sjplimp)
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compute heat/flux for Green-Kubo : Reese Jones (Sandia), Philip Howell (Siemens), Vikas Varsney (AFRL)
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region cone : Pim Schravendijk
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fix reax/bonds : Aidan Thompson (Sandia)
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pair born/coul/long : Ahmed Ismail (Sandia)
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fix ttm : Paul Crozier (Sandia) and Carolyn Phillips (U Michigan)
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fix box/relax : Aidan Thompson and David Olmsted (Sandia)
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ReaxFF potential : Aidan Thompson (Sandia) and Hansohl Cho (MIT)
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compute cna/atom : Wan Liang (Chinese Academy of Sciences)
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Tersoff/ZBL potential : Dave Farrell (Northwestern U)
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peridynamics : Mike Parks (Sandia)
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fix smd for steered MD : Axel Kohlmeyer (U Penn)
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