forked from lijiext/lammps
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@1396 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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@ -22,7 +22,7 @@
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<CENTER><H3>LAMMPS Documentation
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</H3></CENTER>
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<CENTER>(5 Oct 2007 version of LAMMPS)
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<CENTER>(22 Jan 2008 version of LAMMPS)
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</CENTER>
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<P>LAMMPS stands for Large-scale Atomic/Molecular Massively Parallel
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Simulator.
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doc/Manual.pdf
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doc/Manual.pdf
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@ -19,7 +19,7 @@
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LAMMPS Documentation :c,h3
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(5 Oct 2007 version of LAMMPS) :c
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(22 Jan 2008 version of LAMMPS) :c
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LAMMPS stands for Large-scale Atomic/Molecular Massively Parallel
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Simulator.
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@ -1360,6 +1360,10 @@ value.
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<DD>Only atom-style variables generate per-atom quantities, needed for
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dump output.
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<DT><I>Dump dcd cannot dump unwrapped coords with triclinic box</I>
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<DD>Cannot use unwrap option with non-orthogonal simulation box.
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<DT><I>Dump dcd must use group all</I>
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<DD>Self-explanatory.
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@ -31,8 +31,7 @@ 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>more complete per-atom energy and stress computations
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<LI>Monte Carlo bond-swapping for polymers (was in Fortran LAMMPS)
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<UL><LI>Monte Carlo bond-swapping for polymers (was in Fortran LAMMPS)
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<LI>torsional shear boundary conditions and temperature calculation
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<LI>NPT with changing box shape (Parinello-Rahman)
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<LI>bond creation potentials
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@ -123,7 +123,7 @@ commands)
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<UL><LI> pairwise potentials: Lennard-Jones, Buckingham, Morse, Yukawa, soft, class 2 (COMPASS), tabulated
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<LI> charged pairwise potentials: Coulombic, point-dipole
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<LI> manybody potentials: EAM, Finnis/Sinclair EAM, modified EAM (MEAM), Stillinger-Weber, Tersoff, AI-REBO
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<LI> coarse-grain potentials: granular, DPD, GayBerne, colloidal
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<LI> coarse-grain potentials: granular, DPD, GayBerne, REsquared, colloidal
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<LI> bond potentials: harmonic, FENE, Morse, nonlinear, class 2, quartic (breakable)
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<LI> angle potentials: harmonic, CHARMM, cosine, cosine/squared, class 2 (COMPASS)
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<LI> dihedral potentials: harmonic, CHARMM, multi-harmonic, helix, class 2 (COMPASS), OPLS
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@ -449,71 +449,78 @@ include <A HREF = "http://www.cs.sandia.gov/~sjplimp">Steve Plimpton</A>, Paul C
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be contacted via email: sjplimp, pscrozi, athomps at sandia.gov.
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</P>
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<P>Here are various folks who have made significant contributions to
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features in LAMMPS:
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features in LAMMPS. The most recent contributions are at the top of
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the list.
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</P>
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<DIV ALIGN=center><TABLE BORDER=1 >
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<TR><TD >Ewald and PPPM solvers</TD><TD > Roy Pollock (LLNL)</TD></TR>
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<TR><TD >rRESPA</TD><TD > Mark Stevens & Paul Crozier (Sandia)</TD></TR>
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<TR><TD >NVT/NPT integrators</TD><TD > Mark Stevens (Sandia)</TD></TR>
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<TR><TD >class 2 force fields</TD><TD > Eric Simon (Cray)</TD></TR>
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<TR><TD >HTFN energy minimizer</TD><TD > Todd Plantenga (Sandia)</TD></TR>
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<TR><TD >msi2lmp tool</TD><TD > Steve Lustig (Dupont), Mike Peachey & John Carpenter (Cray)</TD></TR>
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<TR><TD >CHARMM force fields</TD><TD > Paul Crozier (Sandia)</TD></TR>
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<TR><TD >2d Ewald/PPPM</TD><TD > Paul Crozier (Sandia)</TD></TR>
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<TR><TD >granular force fields and BC</TD><TD > Leo Silbert & Gary Grest (Sandia)</TD></TR>
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<TR><TD >multi-harmonic dihedral potential</TD><TD > Mathias Putz (Sandia)</TD></TR>
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<TR><TD >EAM potentials</TD><TD > Stephen Foiles (Sandia)</TD></TR>
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<TR><TD >parallel tempering</TD><TD > Mark Sears (Sandia)</TD></TR>
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<TR><TD >lmp2cfg and lmp2traj tools</TD><TD > Ara Kooser, Jeff Greathouse, Andrey Kalinichev (Sandia)</TD></TR>
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<TR><TD >FFT support for SGI SCLS (Altix)</TD><TD > Jim Shepherd (Ga Tech)</TD></TR>
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<TR><TD >targeted molecular dynamics (TMD)</TD><TD > Paul Crozier (Sandia), Christian Burisch (Bochum University, Germany)</TD></TR>
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<TR><TD >force tables for long-range Coulombics</TD><TD > Paul Crozier (Sandia)</TD></TR>
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<TR><TD >radial distribution functions</TD><TD > Paul Crozier & Jeff Greathouse (Sandia)</TD></TR>
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<TR><TD >Morse bond potential</TD><TD > Jeff Greathouse (Sandia)</TD></TR>
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<TR><TD >CHARMM <-> LAMMPS tool</TD><TD > Pieter in't Veld and Paul Crozier (Sandia)</TD></TR>
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<TR><TD >AMBER <-> LAMMPS tool</TD><TD > Keir Novik (Univ College London) and Vikas Varshney (U Akron)</TD></TR>
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<TR><TD >electric field fix</TD><TD > Christina Payne (Vanderbilt U)</TD></TR>
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<TR><TD >cylindrical indenter fix</TD><TD > Ravi Agrawal (Northwestern U)</TD></TR>
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<TR><TD >compressed dump files</TD><TD > Erik Luijten (U Illinois)</TD></TR>
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<TR><TD >thermodynamics enhanced by fix quantities</TD><TD > Aidan Thompson (Sandia)</TD></TR>
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<TR><TD >uniaxial strain fix</TD><TD > Carsten Svaneborg (Max Planck Institute)</TD></TR>
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<TR><TD >TIP4P potential (4-site water)</TD><TD > Ahmed Ismail and Amalie Frischknecht (Sandia)</TD></TR>
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<TR><TD >dissipative particle dynamics (DPD) potentials</TD><TD > Kurt Smith (U Pitt) and Frank van Swol (Sandia)</TD></TR>
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<TR><TD >Finnis/Sinclair EAM</TD><TD > Tim Lau (MIT)</TD></TR>
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<TR><TD >helix dihedral potential </TD><TD > Naveen Michaud-Agrawal (Johns Hopkins U) and Mark Stevens (Sandia)</TD></TR>
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<TR><TD >cosine/squared angle potential </TD><TD > Naveen Michaud-Agrawal (Johns Hopkins U)</TD></TR>
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<TR><TD >EAM CoAl and AlCu potentials </TD><TD > Kwang-Reoul Lee (KIST, Korea)</TD></TR>
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<TR><TD >self spring fix </TD><TD > Naveen Michaud-Agrawal (Johns Hopkins U)</TD></TR>
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<TR><TD >radius-of-gyration spring fix </TD><TD > Naveen Michaud-Agrawal (Johns Hopkins U) and Paul Crozier (Sandia)</TD></TR>
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<TR><TD >lj/smooth pair potential </TD><TD > Craig Maloney (UCSB) </TD></TR>
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<TR><TD >grain boundary orientation fix </TD><TD > Koenraad Janssens and David Olmsted (SNL)</TD></TR>
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<TR><TD >DCD and XTC dump styles</TD><TD > Naveen Michaud-Agrawal (Johns Hopkins U)</TD></TR>
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<TR><TD >breakable bond quartic potential</TD><TD > Chris Lorenz and Mark Stevens (SNL)</TD></TR>
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<TR><TD >faster pair hybrid potential</TD><TD > James Fischer (High Performance Technologies, Inc), Vincent Natoli and David Richie (Stone Ridge Technology)</TD></TR>
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<TR><TD >POEMS coupled rigid body integrator</TD><TD > Rudranarayan Mukherjee (RPI)</TD></TR>
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<TR><TD >OPLS dihedral potential</TD><TD > Mark Stevens (Sandia)</TD></TR>
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<TR><TD >multi-letter variable names </TD><TD > Naveen Michaud-Agrawal (Johns Hopkins U)</TD></TR>
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<TR><TD >fix momentum and recenter </TD><TD > Naveen Michaud-Agrawal (Johns Hopkins U)</TD></TR>
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<TR><TD >LJ tail corrections for energy/pressure </TD><TD > Paul Crozier (Sandia)</TD></TR>
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<TR><TD >region prism </TD><TD > Pieter in't Veld (Sandia)</TD></TR>
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<TR><TD >Stillinger-Weber and Tersoff potentials </TD><TD > Aidan Thompson (Sandia)</TD></TR>
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<TR><TD >fix wall/lj126 </TD><TD > Mark Stevens (Sandia)</TD></TR>
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<TR><TD >optimized pair potentials for lj/cut, charmm/long, eam, morse </TD><TD > James Fischer (High Performance Tech), David Richie and Vincent Natol (Stone Ridge Technologies)</TD></TR>
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<TR><TD >MEAM potential </TD><TD > Greg Wagner (Sandia)</TD></TR>
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<TR><TD >fix ave/time and fix ave/spatial </TD><TD > Pieter in 't Veld (Sandia)</TD></TR>
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<TR><TD >thermo_extract tool</TD><TD > Vikas Varshney (Wright Patterson AFB)</TD></TR>
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<TR><TD >triclinic (non-orthogonal) simulation domains </TD><TD > Pieter in 't Veld (Sandia)</TD></TR>
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<TR><TD >MATLAB post-processing scripts </TD><TD > Arun Subramaniyan (Purdue)</TD></TR>
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<TR><TD >neighbor multi and communicate multi </TD><TD > Pieter in 't Veld (Sandia)</TD></TR>
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<TR><TD >fix heat </TD><TD > Paul Crozier and Ed Webb (Sandia)</TD></TR>
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<TR><TD >colloid potentials </TD><TD > Pieter in 't Veld (Sandia)</TD></TR>
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<TR><TD >ellipsoidal particles </TD><TD > Mike Brown (Sandia)</TD></TR>
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<TR><TD >GayBerne potential </TD><TD > Mike Brown (Sandia)</TD></TR>
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<TR><TD >fix deform </TD><TD > Pieter in 't Veld (Sandia)</TD></TR>
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<TR><TD >VIM editor add-ons for LAMMPS input scripts </TD><TD > Gerolf Ziegenhain</TD></TR>
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<TR><TD >pair lubricate </TD><TD > Randy Schunk (Sandia)</TD></TR>
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<TR><TD >compute ackland/atom </TD><TD > Gerolf Zeigenhain</TD></TR>
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<TR><TD >kspace_style ewald/n, pair_style lj/coul, pair_style buck/coul </TD><TD > Pieter in 't Veld (Sandia)</TD></TR>
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<TR><TD >AI-REBO bond-order potential </TD><TD > Ase Henry (MIT)</TD></TR>
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<TR><TD >making LAMMPS a true "object" that can be instantiated multiple times, e.g. as a library </TD><TD > Ben FrantzDale (RPI)</TD></TR>
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<TR><TD >pymol_asphere viz tool </TD><TD > Mike Brown (Sandia)</TD></TR>
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<TR><TD >NEMD SLLOD integration </TD><TD > Pieter in 't Veld (Sandia)</TD></TR>
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<TR><TD >pymol_asphere viz tool </TD><TD > Mike Brown (Sandia)
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<TR><TD >tensile and shear deformations </TD><TD > Pieter in 't Veld (Sandia)</TD></TR>
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<TR><TD >GayBerne potential </TD><TD > Mike Brown (Sandia)</TD></TR>
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<TR><TD >ellipsoidal particles </TD><TD > Mike Brown (Sandia)</TD></TR>
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<TR><TD >colloid potentials </TD><TD > Pieter in 't Veld (Sandia)</TD></TR>
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<TR><TD >fix heat </TD><TD > Paul Crozier and Ed Webb (Sandia)</TD></TR>
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<TR><TD >neighbor multi and communicate multi </TD><TD > Pieter in 't Veld (Sandia)</TD></TR>
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<TR><TD >MATLAB post-processing scripts </TD><TD > Arun Subramaniyan (Purdue)</TD></TR>
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<TR><TD >triclinic (non-orthogonal) simulation domains </TD><TD > Pieter in 't Veld (Sandia)</TD></TR>
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<TR><TD >thermo_extract tool</TD><TD > Vikas Varshney (Wright Patterson AFB)</TD></TR>
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<TR><TD >fix ave/time and fix ave/spatial </TD><TD > Pieter in 't Veld (Sandia)</TD></TR>
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<TR><TD >MEAM potential </TD><TD > Greg Wagner (Sandia)</TD></TR>
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<TR><TD >optimized pair potentials for lj/cut, charmm/long, eam, morse </TD><TD > James Fischer (High Performance Technologies), David Richie and Vincent Natoli (Stone Ridge Technologies)</TD></TR>
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<TR><TD >fix wall/lj126 </TD><TD > Mark Stevens (Sandia)</TD></TR>
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<TR><TD >Stillinger-Weber and Tersoff potentials </TD><TD > Aidan Thompson (Sandia)</TD></TR>
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<TR><TD >region prism </TD><TD > Pieter in 't Veld (Sandia)</TD></TR>
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<TR><TD >LJ tail corrections for energy/pressure </TD><TD > Paul Crozier (Sandia)</TD></TR>
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<TR><TD >fix momentum and recenter </TD><TD > Naveen Michaud-Agrawal (Johns Hopkins U)</TD></TR>
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<TR><TD >multi-letter variable names </TD><TD > Naveen Michaud-Agrawal (Johns Hopkins U)</TD></TR>
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<TR><TD >OPLS dihedral potential</TD><TD > Mark Stevens (Sandia)</TD></TR>
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<TR><TD >POEMS coupled rigid body integrator</TD><TD > Rudranarayan Mukherjee (RPI)</TD></TR>
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<TR><TD >faster pair hybrid potential</TD><TD > James Fischer (High Performance Technologies, Inc), Vincent Natoli and David Richie (Stone Ridge Technology)</TD></TR>
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<TR><TD >breakable bond quartic potential</TD><TD > Chris Lorenz and Mark Stevens (Sandia)</TD></TR>
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<TR><TD >DCD and XTC dump styles</TD><TD > Naveen Michaud-Agrawal (Johns Hopkins U)</TD></TR>
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<TR><TD >grain boundary orientation fix </TD><TD > Koenraad Janssens and David Olmsted (Sandia)</TD></TR>
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<TR><TD >lj/smooth pair potential </TD><TD > Craig Maloney (UCSB) </TD></TR>
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<TR><TD >radius-of-gyration spring fix </TD><TD > Naveen Michaud-Agrawal (Johns Hopkins U) and Paul Crozier (Sandia)</TD></TR>
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<TR><TD >self spring fix </TD><TD > Naveen Michaud-Agrawal (Johns Hopkins U)</TD></TR>
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<TR><TD >EAM CoAl and AlCu potentials </TD><TD > Kwang-Reoul Lee (KIST, Korea)</TD></TR>
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<TR><TD >cosine/squared angle potential </TD><TD > Naveen Michaud-Agrawal (Johns Hopkins U)</TD></TR>
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<TR><TD >helix dihedral potential </TD><TD > Naveen Michaud-Agrawal (Johns Hopkins U) and Mark Stevens (Sandia)</TD></TR>
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<TR><TD >Finnis/Sinclair EAM</TD><TD > Tim Lau (MIT)</TD></TR>
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<TR><TD >dissipative particle dynamics (DPD) potentials</TD><TD > Kurt Smith (U Pitt) and Frank van Swol (Sandia)</TD></TR>
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<TR><TD >TIP4P potential (4-site water)</TD><TD > Ahmed Ismail and Amalie Frischknecht (Sandia)</TD></TR>
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<TR><TD >uniaxial strain fix</TD><TD > Carsten Svaneborg (Max Planck Institute)</TD></TR>
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<TR><TD >thermodynamics enhanced by fix quantities</TD><TD > Aidan Thompson (Sandia)</TD></TR>
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<TR><TD >compressed dump files</TD><TD > Erik Luijten (U Illinois)</TD></TR>
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<TR><TD >cylindrical indenter fix</TD><TD > Ravi Agrawal (Northwestern U)</TD></TR>
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<TR><TD >electric field fix</TD><TD > Christina Payne (Vanderbilt U)</TD></TR>
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<TR><TD >AMBER <-> LAMMPS tool</TD><TD > Keir Novik (Univ College London) and Vikas Varshney (U Akron)</TD></TR>
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<TR><TD >CHARMM <-> LAMMPS tool</TD><TD > Pieter in 't Veld and Paul Crozier (Sandia)</TD></TR>
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<TR><TD >Morse bond potential</TD><TD > Jeff Greathouse (Sandia)</TD></TR>
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<TR><TD >radial distribution functions</TD><TD > Paul Crozier & Jeff Greathouse (Sandia)</TD></TR>
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<TR><TD >force tables for long-range Coulombics</TD><TD > Paul Crozier (Sandia)</TD></TR>
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<TR><TD >targeted molecular dynamics (TMD)</TD><TD > Paul Crozier (Sandia) and Christian Burisch (Bochum University, Germany)</TD></TR>
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<TR><TD >FFT support for SGI SCLS (Altix)</TD><TD > Jim Shepherd (Ga Tech)</TD></TR>
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<TR><TD >lmp2cfg and lmp2traj tools</TD><TD > Ara Kooser, Jeff Greathouse, Andrey Kalinichev (Sandia)</TD></TR>
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<TR><TD >parallel tempering</TD><TD > Mark Sears (Sandia)</TD></TR>
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<TR><TD >embedded atom method (EAM) potential</TD><TD > Stephen Foiles (Sandia)</TD></TR>
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<TR><TD >multi-harmonic dihedral potential</TD><TD > Mathias Putz (Sandia)</TD></TR>
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<TR><TD >granular force fields and BC</TD><TD > Leo Silbert & Gary Grest (Sandia)</TD></TR>
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<TR><TD >2d Ewald/PPPM</TD><TD > Paul Crozier (Sandia)</TD></TR>
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<TR><TD >CHARMM force fields</TD><TD > Paul Crozier (Sandia)</TD></TR>
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<TR><TD >msi2lmp tool</TD><TD > Steve Lustig (Dupont), Mike Peachey & John Carpenter (Cray)</TD></TR>
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<TR><TD >HTFN energy minimizer</TD><TD > Todd Plantenga (Sandia)</TD></TR>
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<TR><TD >class 2 force fields</TD><TD > Eric Simon (Cray)</TD></TR>
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<TR><TD >NVT/NPT integrators</TD><TD > Mark Stevens (Sandia)</TD></TR>
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<TR><TD >rRESPA</TD><TD > Mark Stevens & Paul Crozier (Sandia)</TD></TR>
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<TR><TD >Ewald and PPPM solvers</TD><TD > Roy Pollock (LLNL) </TD><TD >
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</TD></TR></TABLE></DIV>
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<P>Other CRADA partners involved in the design and testing of LAMMPS were
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@ -436,75 +436,89 @@ include "Steve Plimpton"_sjp, Paul Crozier, and Aidan Thompson and can
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be contacted via email: sjplimp, pscrozi, athomps at sandia.gov.
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Here are various folks who have made significant contributions to
|
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features in LAMMPS:
|
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features in LAMMPS. The most recent contributions are at the top of
|
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the list.
|
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:link(sjp,http://www.cs.sandia.gov/~sjplimp)
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Ewald and PPPM solvers: Roy Pollock (LLNL)
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rRESPA: Mark Stevens & Paul Crozier (Sandia)
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NVT/NPT integrators: Mark Stevens (Sandia)
|
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class 2 force fields: Eric Simon (Cray)
|
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HTFN energy minimizer: Todd Plantenga (Sandia)
|
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msi2lmp tool: Steve Lustig (Dupont), Mike Peachey & John Carpenter (Cray)
|
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CHARMM force fields: Paul Crozier (Sandia)
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2d Ewald/PPPM: Paul Crozier (Sandia)
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granular force fields and BC: Leo Silbert & Gary Grest (Sandia)
|
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multi-harmonic dihedral potential: Mathias Putz (Sandia)
|
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EAM potentials: Stephen Foiles (Sandia)
|
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parallel tempering: Mark Sears (Sandia)
|
||||
lmp2cfg and lmp2traj tools: Ara Kooser, Jeff Greathouse, Andrey Kalinichev (Sandia)
|
||||
FFT support for SGI SCLS (Altix): Jim Shepherd (Ga Tech)
|
||||
targeted molecular dynamics (TMD): Paul Crozier (Sandia), Christian Burisch (Bochum University, Germany)
|
||||
force tables for long-range Coulombics: Paul Crozier (Sandia)
|
||||
radial distribution functions: Paul Crozier & Jeff Greathouse (Sandia)
|
||||
Morse bond potential: Jeff Greathouse (Sandia)
|
||||
CHARMM <-> LAMMPS tool: Pieter in't Veld and Paul Crozier (Sandia)
|
||||
AMBER <-> LAMMPS tool: Keir Novik (Univ College London) and Vikas Varshney (U Akron)
|
||||
electric field fix: Christina Payne (Vanderbilt U)
|
||||
cylindrical indenter fix: Ravi Agrawal (Northwestern U)
|
||||
compressed dump files: Erik Luijten (U Illinois)
|
||||
thermodynamics enhanced by fix quantities: Aidan Thompson (Sandia)
|
||||
uniaxial strain fix: Carsten Svaneborg (Max Planck Institute)
|
||||
TIP4P potential (4-site water): Ahmed Ismail and Amalie Frischknecht (Sandia)
|
||||
dissipative particle dynamics (DPD) potentials: Kurt Smith (U Pitt) and \
|
||||
Frank van Swol (Sandia)
|
||||
Finnis/Sinclair EAM: Tim Lau (MIT)
|
||||
helix dihedral potential : Naveen Michaud-Agrawal (Johns Hopkins U) and \
|
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Mark Stevens (Sandia)
|
||||
cosine/squared angle potential : Naveen Michaud-Agrawal (Johns Hopkins U)
|
||||
EAM CoAl and AlCu potentials : Kwang-Reoul Lee (KIST, Korea)
|
||||
self spring fix : Naveen Michaud-Agrawal (Johns Hopkins U)
|
||||
radius-of-gyration spring fix : Naveen Michaud-Agrawal (Johns Hopkins U) and \
|
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Paul Crozier (Sandia)
|
||||
lj/smooth pair potential : Craig Maloney (UCSB)
|
||||
grain boundary orientation fix : Koenraad Janssens and David Olmsted (SNL)
|
||||
DCD and XTC dump styles: Naveen Michaud-Agrawal (Johns Hopkins U)
|
||||
breakable bond quartic potential: Chris Lorenz and Mark Stevens (SNL)
|
||||
VIM editor add-ons for LAMMPS input scripts : Gerolf Ziegenhain
|
||||
pair lubricate : Randy Schunk (Sandia)
|
||||
compute ackland/atom : Gerolf Zeigenhain
|
||||
kspace_style ewald/n, pair_style lj/coul, pair_style buck/coul : \
|
||||
Pieter in 't Veld (Sandia)
|
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AI-REBO bond-order potential : Ase Henry (MIT)
|
||||
making LAMMPS a true "object" that can be instantiated multiple times, \
|
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e.g. as a library : Ben FrantzDale (RPI)
|
||||
pymol_asphere viz tool : Mike Brown (Sandia)
|
||||
NEMD SLLOD integration : Pieter in 't Veld (Sandia)
|
||||
tensile and shear deformations : Pieter in 't Veld (Sandia)
|
||||
GayBerne potential : Mike Brown (Sandia)
|
||||
ellipsoidal particles : Mike Brown (Sandia)
|
||||
colloid potentials : Pieter in 't Veld (Sandia)
|
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fix heat : Paul Crozier and Ed Webb (Sandia)
|
||||
neighbor multi and communicate multi : Pieter in 't Veld (Sandia)
|
||||
MATLAB post-processing scripts : Arun Subramaniyan (Purdue)
|
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triclinic (non-orthogonal) simulation domains : Pieter in 't Veld (Sandia)
|
||||
thermo_extract tool: Vikas Varshney (Wright Patterson AFB)
|
||||
fix ave/time and fix ave/spatial : Pieter in 't Veld (Sandia)
|
||||
MEAM potential : Greg Wagner (Sandia)
|
||||
optimized pair potentials for lj/cut, charmm/long, eam, morse : \
|
||||
James Fischer (High Performance Technologies), \
|
||||
David Richie and Vincent Natoli (Stone Ridge Technologies)
|
||||
fix wall/lj126 : Mark Stevens (Sandia)
|
||||
Stillinger-Weber and Tersoff potentials : Aidan Thompson (Sandia)
|
||||
region prism : Pieter in 't Veld (Sandia)
|
||||
LJ tail corrections for energy/pressure : Paul Crozier (Sandia)
|
||||
fix momentum and recenter : Naveen Michaud-Agrawal (Johns Hopkins U)
|
||||
multi-letter variable names : Naveen Michaud-Agrawal (Johns Hopkins U)
|
||||
OPLS dihedral potential: Mark Stevens (Sandia)
|
||||
POEMS coupled rigid body integrator: Rudranarayan Mukherjee (RPI)
|
||||
faster pair hybrid potential: James Fischer \
|
||||
(High Performance Technologies, Inc), Vincent Natoli and \
|
||||
David Richie (Stone Ridge Technology)
|
||||
POEMS coupled rigid body integrator: Rudranarayan Mukherjee (RPI)
|
||||
OPLS dihedral potential: Mark Stevens (Sandia)
|
||||
multi-letter variable names : Naveen Michaud-Agrawal (Johns Hopkins U)
|
||||
fix momentum and recenter : Naveen Michaud-Agrawal (Johns Hopkins U)
|
||||
LJ tail corrections for energy/pressure : Paul Crozier (Sandia)
|
||||
region prism : Pieter in't Veld (Sandia)
|
||||
Stillinger-Weber and Tersoff potentials : Aidan Thompson (Sandia)
|
||||
fix wall/lj126 : Mark Stevens (Sandia)
|
||||
optimized pair potentials for lj/cut, charmm/long, eam, morse : James Fischer (High Performance Tech), David Richie and Vincent Natol (Stone Ridge Technologies)
|
||||
MEAM potential : Greg Wagner (Sandia)
|
||||
fix ave/time and fix ave/spatial : Pieter in 't Veld (Sandia)
|
||||
thermo_extract tool: Vikas Varshney (Wright Patterson AFB)
|
||||
triclinic (non-orthogonal) simulation domains : Pieter in 't Veld (Sandia)
|
||||
MATLAB post-processing scripts : Arun Subramaniyan (Purdue)
|
||||
neighbor multi and communicate multi : Pieter in 't Veld (Sandia)
|
||||
fix heat : Paul Crozier and Ed Webb (Sandia)
|
||||
colloid potentials : Pieter in 't Veld (Sandia)
|
||||
ellipsoidal particles : Mike Brown (Sandia)
|
||||
GayBerne potential : Mike Brown (Sandia)
|
||||
fix deform : Pieter in 't Veld (Sandia)
|
||||
NEMD SLLOD integration : Pieter in 't Veld (Sandia)
|
||||
pymol_asphere viz tool : Mike Brown (Sandia) :tb(s=:)
|
||||
breakable bond quartic potential: Chris Lorenz and Mark Stevens (Sandia)
|
||||
DCD and XTC dump styles: Naveen Michaud-Agrawal (Johns Hopkins U)
|
||||
grain boundary orientation fix : Koenraad Janssens and David Olmsted (Sandia)
|
||||
lj/smooth pair potential : Craig Maloney (UCSB)
|
||||
radius-of-gyration spring fix : Naveen Michaud-Agrawal (Johns Hopkins U) and \
|
||||
Paul Crozier (Sandia)
|
||||
self spring fix : Naveen Michaud-Agrawal (Johns Hopkins U)
|
||||
EAM CoAl and AlCu potentials : Kwang-Reoul Lee (KIST, Korea)
|
||||
cosine/squared angle potential : Naveen Michaud-Agrawal (Johns Hopkins U)
|
||||
helix dihedral potential : Naveen Michaud-Agrawal (Johns Hopkins U) and \
|
||||
Mark Stevens (Sandia)
|
||||
Finnis/Sinclair EAM: Tim Lau (MIT)
|
||||
dissipative particle dynamics (DPD) potentials: Kurt Smith (U Pitt) and \
|
||||
Frank van Swol (Sandia)
|
||||
TIP4P potential (4-site water): Ahmed Ismail and Amalie Frischknecht (Sandia)
|
||||
uniaxial strain fix: Carsten Svaneborg (Max Planck Institute)
|
||||
thermodynamics enhanced by fix quantities: Aidan Thompson (Sandia)
|
||||
compressed dump files: Erik Luijten (U Illinois)
|
||||
cylindrical indenter fix: Ravi Agrawal (Northwestern U)
|
||||
electric field fix: Christina Payne (Vanderbilt U)
|
||||
AMBER <-> LAMMPS tool: Keir Novik (Univ College London) and \
|
||||
Vikas Varshney (U Akron)
|
||||
CHARMM <-> LAMMPS tool: Pieter in 't Veld and Paul Crozier (Sandia)
|
||||
Morse bond potential: Jeff Greathouse (Sandia)
|
||||
radial distribution functions: Paul Crozier & Jeff Greathouse (Sandia)
|
||||
force tables for long-range Coulombics: Paul Crozier (Sandia)
|
||||
targeted molecular dynamics (TMD): Paul Crozier (Sandia) and \
|
||||
Christian Burisch (Bochum University, Germany)
|
||||
FFT support for SGI SCLS (Altix): Jim Shepherd (Ga Tech)
|
||||
lmp2cfg and lmp2traj tools: Ara Kooser, Jeff Greathouse, \
|
||||
Andrey Kalinichev (Sandia)
|
||||
parallel tempering: Mark Sears (Sandia)
|
||||
embedded atom method (EAM) potential: Stephen Foiles (Sandia)
|
||||
multi-harmonic dihedral potential: Mathias Putz (Sandia)
|
||||
granular force fields and BC: Leo Silbert & Gary Grest (Sandia)
|
||||
2d Ewald/PPPM: Paul Crozier (Sandia)
|
||||
CHARMM force fields: Paul Crozier (Sandia)
|
||||
msi2lmp tool: Steve Lustig (Dupont), Mike Peachey & John Carpenter (Cray)
|
||||
HTFN energy minimizer: Todd Plantenga (Sandia)
|
||||
class 2 force fields: Eric Simon (Cray)
|
||||
NVT/NPT integrators: Mark Stevens (Sandia)
|
||||
rRESPA: Mark Stevens & Paul Crozier (Sandia)
|
||||
Ewald and PPPM solvers: Roy Pollock (LLNL) : :tb(s=:)
|
||||
|
||||
Other CRADA partners involved in the design and testing of LAMMPS were
|
||||
|
||||
|
|
|
|||
Loading…
Reference in New Issue