The core group of LAMMPS developers is at Sandia National Labs and Temple University:
Past core developers include Paul Crozier and Mark Stevens, both at Sandia.
If you have a question about or suggestion for LAMMPS, the best place to start is by posting it to the LAMMPS mail list, so anyone can respond and the answer is archived. You may be referred to one of the individuals listed on this page if they are the best person to answer your question.
The following folks are responsible for significant contributions to the code, or other aspects of the LAMMPS development effort. Many of the packages they have written are somewhat unique to LAMMPS and the code would not be as general-purpose as it is without their expertise and efforts.
As discussed on the history page, LAMMPS originated as a cooperative project between DOE labs and industrial partners. Folks involved in the design and testing of the original version of LAMMPS were the following:
Here is a timeline for when various individuals contributed to a new feature or command or tool added to LAMMPS:
| Nov16 | temper/grem and fix grem | David Stelter (BU), Edyta Malolepsza (Broad Institute), Tom Keyes (BU) | |
| Nov16 | pair agni | Axel Kohlmeyer (Temple U) and Venkatesh Botu | |
| Nov16 | pair tersoff/mod.c | Ganga P Purja Pun (George Mason University) | |
| Nov16 | pair born/coul/dsf and pair born/coul/dsf/cs | Ariel Lozano | |
| Nov16 | fix reaxc/species/kk & fix reaxc/bonds/kk | Stan Moore (Sandia) | |
| Oct16 | fix wall/gran/region | Dan Bolintineanu (Sandia) | |
| Sep16 | weight options for balance & fix balance | Axel Kohlmeyer (Temple U) & Iain Bethune (EPCC) | |
| Sep16 | fix cmap | Xiaohu Hu (ORNL), David Hyde-Volpe & Tigran Abramyan & Robert Latour (Clemson U), Chris Lorenz (Kings College, London) | |
| Sep16 | pair vashishta/table | Anders Hafreager (U Oslo) | |
| Sep16 | kspace pppm/kk | Stan Moore (Sandia) | |
| Aug16 | fix flow/gauss | Steve Strong and Joel Eaves (U Colorado) | |
| Aug16 | fix controller | Aidan Thompson (Sandia) | |
| Jul16 | dipole integration by DLM method | Iain Bethune (EPCC) | |
| Jul16 | dihedral spherical | Andrew Jewett | |
| Jun16 | pair reax/c/kk | Ray Shan (Materials Design), Stan Moore (Sandia) | |
| Jun16 | fix orient/bcc | Tegar Wicaksono (UBC) | |
| Jun16 | fix ehex | Peter Wirnsberger (University of Cambridge) | |
| Jun16 | reactive DPD extensions to USER-DPD | James Larentzos (ARL), Timothy Mattox (Engility Corp), John Brennan (ARL), Christopher Stone (Computational Science & Engineering, LLC) | |
| May16 | USER-MANIFOLD package | Stefan Paquay (Eindhoven U of Tech, The Netherlands) | |
| Apr16 | write_coeff | Axel Kohlmeyer (Temple U) | |
| Apr16 | pair morse/soft | Stefan Paquay (Eindhoven U of Tech, The Netherlands) | |
| Apr16 | compute dipole/chunk | Axel Kohlmeyer (Temple U) | |
| Apr16 | bond write | Axel Kohlmeyer (Temple U) | |
| Mar16 | pair morse/smooth/linear | Stefan Paquay (Eindhoven U of Tech, The Netherlands) | |
| Feb16 | pair/bond/angle/dihedral/improper zero | Carsten Svaneborg (SDU) | |
| Feb16 | dump custom/vtk | Richard Berger (JKU) and Daniel Queteschiner (DCS Computing) | |
| Feb16 | fix (nvt/npt/nph)/body and compute temp/body | Trung Nguyen | |
| Feb16 | USER-DPD package | James Larentzos (ARL), Timothy Mattox (Engility Corp), John Brennan (ARL) | |
| Dec15 | fix qeq/fire | Ray Shan (Sandia) | |
| Dec15 | pair lj/mdf, pair lennard/mdf, pair buck/mdf, improper distance | Paolo Raiteri (Curtin University) | |
| Nov15 | compute orientorder/atom | Aidan Thompson (Sandia) and Axel Kohlmeyer (U Temple) | |
| Nov15 | compute hexorder/atom | Aidan Thompson (Sandia) | |
| Oct15 | displace_atoms variable option | Reese Jones (Sandia) | |
| Oct15 | pair mgpt & USER-MGPT package | Tomas Oppelstrup and John Moriarty (LLNL) | |
| Oct15 | pair smtbq & USER-SMTBQ package | Nicolas Salles, Emile Maras, Olivier Politano, and Robert Tetot (LAAS-CNRS) | |
| Oct15 | fix ave/correlate/long command | Jorge Ramirez (UPM) and Alexei Likhtman (U Reading) | |
| Oct15 | pair vashishta command | Aidan Thompson (Sandia) and Yongnan Xiong (HNU) | |
| Aug15 | USER-TALLY package | Axel Kohlmeyer (Temple U) | |
| Aug15 | timer command | Axel Kohlmeyer (Temple U) | |
| Aug15 | USER-H5MD package | Pierre de Buyl (KU Leuven) | |
| Aug15 | COMPRESS package | Axel Kohlmeyer (Temple U) | |
| Aug15 | USER-SMD package | Georg Gunzenmueller (EMI) | |
| Jul15 | new HTML format for doc pages with search option | Richard Berger (JKU) | |
| Jul15 | rRESPA with pair hybrid | Sam Genheden (U of Southampton) | |
| Jul15 | pair_modify special | Axel Kohlmeyer (Temple U) | |
| Jul15 | pair polymorphic | Xiaowang Zhou and Reese Jones (Sandia) | |
| Jul15 | USER-DRUDE package | Alain Dequidt and Agilio Padua (U Blaise Pascal Clermont-Ferrand) and Julien Devemy (CNRS) | |
| Jul15 | USER-QTB package | Yuan Shen, Tingting Qi, and Evan Reed (Stanford U) | |
| Jul15 | USER-DIFFRACTION package | Shawn Coleman (ARL) | |
| Mar15 | fix temp/csld | Axel Kohlmeyer (Temple U) | |
| Mar15 | CORESHELL package | Hendrik Heenen (Technical University of Munich) | |
| Feb15 | pair quip for GAP and other potentials | Albert Bartok-Partay (U Cambridge) | |
| Feb15 | pair coul/streitz for Streitz-Mintmire potential | Ray Shan (Sandia) | |
| Feb15 | fix tfmc | Kristof Bal (U of Antwerp) | |
| Feb15 | fix ttm/mod | Sergey Starikov and Vasily Pisarev (JIHT of RAS) | |
| Jan15 | fix atom/swap for MC swaps of atom types/charge | Paul Crozier (Sandia) | |
| Nov14 | fix pimd for path-integral MD | Chris Knight and Yuxing Peng (U Chicago) | |
| Nov14 | fix gle and fix ipi for path-integral MD | Michele Ceriotti (EPFL) | |
| Nov14 | pair style srp | Tim Sirk (ARL) and Pieter in 't Veld (BASF) | |
| Nov14 | fix ave/spatial/sphere | Niall Jackson (Imperial College) | |
| Sep14 | QEQ package and several fix qeq/variant styles | Ray Shan (Sandia) | |
| Sep14 | SNAP package and pair style | Aidan Thompson (Sandia) and collaborators | |
| Aug14 | USER-INTEL package | Mike Brown (Intel) | |
| May14 | KOKKOS pacakge | Christian Trott and Carter Edwards (Sandia) | |
| May14 | USER-FEP pacakge | Agilio Padua (U Blaise Pascal Clermont-Ferrand) | |
| Apr14 | fix rigid/small NVE/NVT/NPH/NPT | Trung Nguyen (ORNL) | |
| Apr14 | fix qmmm for QM/MM coupling | Axel Kohlmeyer (Temple U) | |
| Mar14 | kspace_modify collective for faster FFTs on BG/Q | Paul Coffman (IBM) | |
| Mar14 | fix temp/csvr and fix oneway | Axel Kohlmeyer (Temple U) | |
| Feb14 | pair peri/eps, compute dilatation/atom, compute plasticity/atom | Rezwanur Rahman and John Foster (UTSA) | |
| Jan14 | MPI-IO options for dump and restart files | Paul Coffman (IBM) | |
| Nov13 | USER-LB package for Lattice Boltzmann | Francis Mackay and Colin Denniston (U Western Ontario) | |
| Nov13 | fix ti/rs and ti/spring | Rodrigo Freitas (UC Berkeley) | |
| Nov13 | pair comb3 | Ray Shan (Sandia), Tao Liang and Dundar Yilmaz (U Florida) | |
| Nov13 | write_dump and dump movie | Axel Kohlmeyer (Temple U) | |
| Sep13 | xmgrace tool | Vikas Varshney | |
| Sep13 | pair zbl | Aidan Thompson and Stephen Foiles (Sandia) | |
| Aug13 | pair nm and variants | Julien Devemy (ICCF) | |
| Aug13 | fix wall/lj1043 | Jonathan Lee (Sandia) | |
| Jul13 | pair peri/ves | Rezwan Rahman, JT Foster (U Texas San Antonio) | |
| Jul13 | pair tersoff/mod | Vitaly Dozhdikov (JIHT of RAS) | |
| Jul13 | compute basal/atom | Christopher Barrett,(Mississippi State) | |
| Jul13 | polybond tool | Zachary Kraus (Georgia Tech) | |
| Jul13 | fix gld | Stephen Bond and Andrew Baczewski (Sandia) | |
| Jun13 | pair nb3b/harmonic | Todd Zeitler (Sandia) | |
| Jun13 | kspace_style pppm/stagger | Stan Moore (Sandia) | |
| Jun13 | fix tune/kspace | Paul Crozier (Sandia) | |
| Jun13 | long-range point dipoles | Stan Moore (Sandia) and Pieter in 't Veld (BASF) | |
| May13 | compute msd/nongauss | Rob Hoy | |
| May13 | pair list | Axel Kohlmeyer (Temple U) | |
| May13 | triclinic support for long-range solvers | Stan Moore (Sandia) | |
| Apr13 | dump_modify nfile and fileper | Christopher Knight | |
| Mar13 | fix phonon | Ling-Ti Kong (Shanghai Jiao Tong University) | |
| Mar13 | pair_style lj/cut/tip4p/cut | Pavel Elkind (Gothenburg University) | |
| Feb13 | immediate variables in input script | Daniel Moller (Autonomous University of Barcelona) | |
| Feb13 | fix species | Ray Shan (Sandia) | |
| Jan13 | compute voronoi/atom | Daniel Schwen | |
| Nov12 | pair_style mie/cut | Cassiano Aimoli Petrobras (U Notre Dame) | |
| Oct12 | pair_style meam/sw/spline | Robert Rudd (LLNL) | |
| Oct12 | angle_style fourier and fourier/simple and quartic | Loukas Peristeras (Scienomics) | |
| Oct12 | dihedral_style fourier and nharmonic and quadratic | Loukas Peristeras (Scienomics) | |
| Oct12 | improper_style fourier | Loukas Peristeras (Scienomics) | |
| Oct12 | kspace_style pppm/disp for 1/r^6 | Rolf Isele-Holder (Aachen University) | |
| Oct12 | moltemplate molecular builder tool | Andrew Jewett (UCSB) | |
| Sep12 | pair_style lj/cut/coul/dsf and coul/dsf | Trung Nguyen (ORNL) | |
| Sep12 | multi-level summation long-range solver | Stan Moore, Stephen Bond, and Paul Crozier (Sandia) | |
| Aug12 | fix rigid/npt and fix rigid/nph | Trung Nguyen (ORNL) | |
| Aug12 | Fortran wrapper on lib interface | Karl Hammond (UT, Knoxville) | |
| Aug12 | kspace_modify diff for 2-FFT PPPM | Rolf Isele-Holder (Aachen University), Stan Moore (BYU), Paul Crozier (Sandia) | |
| Jun12 | pair_style bop | Don Ward and Xiaowang Zhou (Sandia) | |
| Jun12 | USER-MOLFILE package | Axel Kohlmeyer (U Temple) | |
| Jun12 | USER-COLVARS package | Axel Kohlmeyer (U Temple) | |
| May12 | read_dump | Tim Sirk (ARL) | |
| May12 | improper_style cossq and ring | Georgios Vogiatzis (CoMSE, NTU Athens) | |
| May12 | pair_style lcbop | Dominik Wojt (Wroclaw University of Technology) | |
| Feb12 | PPPM per-atom energy/virial | Stan Moore (BYU) | |
| Feb12 | Ewald per-atom energy/virial | German Samolyuk (ORNL), Stan Moore (BYU) | |
| Feb12 | minimize forcezero linesearch | Asad Hasan (CMU) | |
| Feb12 | pair_style beck | Jon Zimmerman (Sandia) | |
| Feb12 | pair_style meam/spline | Alex Stukowski (LLNL) | |
| Jan12 | pair_style kim | Valeriu Smirichinski, Ryan Elliott, Ellad Tadmor (U Minn) | |
| Jan12 | dihedral_style table | Andrew Jewett (UCSB) | |
| Jan12 | angle_style dipole | Mario Orsi | |
| Jan12 | pair_style lj/smooth/linear | Jon Zimmerman (Sandia) | |
| Jan12 | fix reax/c/bond | Tzu-Ray Shan (Sandia) | |
| Dec11 | pair_style coul/wolf | Yongfeng Zhang (INL) | |
| Dec11 | run_style verlet/split | Yuxing Peng and Chris Knight (U Chicago) | |
| Dec11 | pair_style tersoff/table | Luca Ferraro (CASPUR) | |
| Nov11 | per-atom energy/stress for reax/c | Tzu-Ray Shan (Sandia) | |
| Oct11 | Fast Lubrication Dynamics (FLD) package | Amit Kumar, Michael Bybee, Jonathan Higdon (UIUC) | |
| Oct11 | USER-OMP package | Axel Kohlmeyer (Temple U) | |
| Sep11 | pair_style edip | Luca Ferraro (CASPUR) | |
| Aug11 | USER-SPH package | Georg Ganzenmuller (FIHSD, EMI, Germany) | |
| Aug11 | fix restrain | Craig Tenney (Sandia) | |
| Aug11 | USER-CUDA package | Christian Trott (U Tech Ilmenau) | |
| Aug11 | pair_style lj/sf | Laurent Joly (U Lyon) | |
| Aug11 | bond_style harmonic/shift and harmonic/shift/cut | Carsten Svaneborg | |
| Aug11 | angle_style cosine/shift and cosine/shift/exp | Carsten Svaneborg | |
| Aug11 | dihedral_style cosine/shift/exp | Carsten Svaneborg | |
| Aug11 | pair_style dipole/sf | Mario Orsi | |
| Aug11 | fix addtorque and compute temp/rotate | Laurent Joly (U Lyon) | |
| Aug11 | FFT support via FFTW3, MKL, ACML, KISSFFT libraries | Axel Kohlmeyer (Temple U) | |
| Jun11 | pair_style adp | Chris Weinberger (Sandia), Stephen Foiles (Sandia), Chandra Veer Singh (Cornell) | |
| Jun11 | Windows build option via Microsoft Visual Studio | Ilya Valuev (JIHT, Moscow, Russia) | |
| Jun11 | antisymmetrized wave packet MD | Ilya Valuev (JIHT, Moscow, Russia) | |
| Jun11 | dump image | Nathan Fabian (Sandia) | |
| May11 | pppm GPU single and double | Mike Brown (ORNL) | |
| May11 | pair_style lj/expand/gpu | Inderaj Bains (NVIDIA) | |
| 2010 | pair_style reax/c and fix qeq/reax | Metin Aktulga (Purdue, now LBNL) | |
| - | DREIDING force field, pair_style hbond/dreiding, etc | Tod Pascal (Caltech) | |
| - | fix adapt and compute ti for thermodynamic integration for free energies | Sai Jayaraman (Sandia) | |
| - | pair_style born and gauss | Sai Jayaraman (Sandia) | |
| - | stochastic rotation dynamics (SRD) via fix srd | Jeremy Lechman (Sandia) and Pieter in 't Veld (BASF) | |
| - | ipp Perl script tool | Reese Jones (Sandia) | |
| - | eam_database and createatoms tools | Xiaowang Zhou (Sandia) | |
| - | electron force field (eFF) | Andres Jaramillo-Botero and Julius Su (Caltech) | |
| - | embedded ion method (EIM) potential | Xiaowang Zhou (Sandia) | |
| - | COMB potential with charge equilibration | Tzu-Ray Shan (U Florida) | |
| - | fix ave/correlate | Benoit Leblanc, Dave Rigby, Paul Saxe (Materials Design) and Reese Jones (Sandia) | |
| - | pair_style peri/lps | Mike Parks (Sandia) | |
| - | fix msst | Lawrence Fried (LLNL), Evan Reed (LLNL, Stanford) | |
| - | thermo_style custom tpcpu & spcpu keywords | Axel Kohlmeyer (Temple U) | |
| - | fix rigid/nve, fix rigid/nvt | Tony Sheh and Trung Dac Nguyen (U Michigan) | |
| - | public SVN & Git repositories for LAMMPS | Axel Kohlmeyer (Temple U) and Bill Goldman (Sandia) | |
| - | compute heat/flux | German Samolyuk (ORNL) and Mario Pinto (Computational Research Lab, Pune, India) | |
| - | pair_style yukawa/colloid | Randy Schunk (Sandia) | |
| - | fix wall/colloid | Jeremy Lechman (Sandia) | |
| 2009 | fix imd for real-time viz and interactive MD | Axel Kohlmeyer (Temple Univ) | |
| - | concentration-dependent EAM potential | Alexander Stukowski (Technical University of Darmstadt) | |
| - | parallel replica dymamics (PRD) | Mike Brown (Sandia) | |
| - | min_style hftn | Todd Plantenga (Sandia) | |
| - | fix atc | Reese Jones, Jon Zimmerman, Jeremy Templeton (Sandia) | |
| - | dump cfg | Liang Wan (Chinese Academy of Sciences) | |
| - | fix nvt with Nose/Hoover chains | Andy Ballard (U Maryland) | |
| - | pair_style lj/cut/gpu, pair_style gayberne/gpu | Mike Brown (Sandia) | |
| - | pair_style lj96/cut, bond_style table, angle_style table | Chuanfu Luo | |
| - | fix langevin tally | Carolyn Phillips (U Michigan) | |
| - | compute heat/flux for Green-Kubo | Reese Jones (Sandia), Philip Howell (Siemens), Vikas Varsney (AFRL) | |
| - | region cone | Pim Schravendijk | |
| - | pair_style born/coul/long | Ahmed Ismail (Sandia) | |
| - | fix ttm | Paul Crozier (Sandia) and Carolyn Phillips (U Michigan) | |
| - | fix box/relax | Aidan Thompson and David Olmsted (Sandia) | |
| - | ReaxFF potential | Aidan Thompson (Sandia) and Hansohl Cho (MIT) | |
| - | compute cna/atom | Liang Wan (Chinese Academy of Sciences) | |
| 2008 | Tersoff/ZBL potential | Dave Farrell (Northwestern U) | |
| - | peridynamics | Mike Parks (Sandia) | |
| - | fix smd for steered MD | Axel Kohlmeyer (U Penn) | |
| - | GROMACS pair potentials | Mark Stevens (Sandia) | |
| - | lmp2vmd tool | Axel Kohlmeyer (U Penn) | |
| - | compute group/group | Naveen Michaud-Agrawal (Johns Hopkins U) | |
| - | USER-CG-CMM package for coarse-graining | Axel Kohlmeyer (U Penn) | |
| - | cosine/delta angle potential | Axel Kohlmeyer (U Penn) | |
| - | VIM editor add-ons for LAMMPS input scripts | Gerolf Ziegenhain | |
| - | pair_style lubricate | Randy Schunk (Sandia) | |
| - | compute ackland/atom | Gerolf Ziegenhain | |
| - | kspace_style ewald/n, pair_style lj/coul, pair_style buck/coul | Pieter in 't Veld (Sandia) | |
| - | AI-REBO bond-order potential | Ase Henry (MIT) | |
| - | making LAMMPS a true "object" that can be instantiated multiple times, e.g. as a library | Ben FrantzDale (RPI) | |
| - | pymol_asphere viz tool | Mike Brown (Sandia) | |
| 2007 | 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) | |
| - | 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) | |
| - | 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) | |
| 2006 | fix wall/lj126 | Mark Stevens (Sandia) | |
| - | Stillinger-Weber and Tersoff potentials | Aidan Thompson and Xiaowang Zhou (Sandia) | |
| - | region prism | Pieter in 't Veld (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) | |
| - | 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) | |
| - | pair_style lj/smooth 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) | |
| 2005 | uniaxial strain fix | Carsten Svaneborg (Max Planck Institute) | |
| - | 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) | |
| 2004 | 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) | |
| earlier | granular force fields and BC | Leo Silbert & Gary Grest (Sandia) | |
| - | multi-harmonic dihedral potential | Mathias Putz (Sandia) | |
| - | embedded atom method (EAM) potential | Stephen Foiles (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) |