| LAMMPS-a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales AP Thompson, HM Aktulga, R Berger, DS Bolintineanu, WM Brown, ... Computer Physics Communications 271, 108171, 2022 | 1103 | 2022 |
| Implementing molecular dynamics on hybrid high performance computers–Particle–particle particle-mesh WM Brown, A Kohlmeyer, SJ Plimpton, AN Tharrington Computer Physics Communications 183 (3), 449-459, 2012 | 398 | 2012 |
| X-ray diffraction and computation yield the structure of alkanethiols on gold (111) A Cossaro, R Mazzarello, R Rousseau, L Casalis, A Verdini, A Kohlmeyer, ... Science 321 (5891), 943-946, 2008 | 348 | 2008 |
| Fast analysis of molecular dynamics trajectories with graphics processing units—Radial distribution function histogramming BG Levine, JE Stone, A Kohlmeyer Journal of computational physics 230 (9), 3556-3569, 2011 | 239 | 2011 |
| Free energy landscape of a DNA− carbon nanotube hybrid using replica exchange molecular dynamics RR Johnson, A Kohlmeyer, ATC Johnson, ML Klein Nano letters 9 (2), 537-541, 2009 | 190 | 2009 |
| LAMMPS molecular dynamics simulator S Plimpton, A Thompson, P Crozier, A Kohlmeyer http://lammps. sandia. gov, 2011 | 127 | 2011 |
| Hybrid parallelization of the LIGGGHTS open-source DEM code R Berger, C Kloss, A Kohlmeyer, S Pirker Powder technology 278, 234-247, 2015 | 91 | 2015 |
| Temperature-dependent conformational transitions and hydrogen-bond dynamics of the elastin-like octapeptide GVG (VPGVG): a molecular-dynamics study R Rousseau, E Schreiner, A Kohlmeyer, D Marx Biophysical journal 86 (3), 1393-1407, 2004 | 88 | 2004 |
| Micellization studied by GPU-accelerated coarse-grained molecular dynamics BG Levine, DN LeBard, R DeVane, W Shinoda, A Kohlmeyer, ML Klein Journal of Chemical Theory and Computation 7 (12), 4135-4145, 2011 | 81 | 2011 |
| Folding and unfolding of an elastinlike oligopeptide:“inverse temperature transition,” reentrance, and hydrogen-bond dynamics E Schreiner, C Nicolini, B Ludolph, R Ravindra, N Otte, A Kohlmeyer, ... Physical review letters 92 (14), 148101, 2004 | 76 | 2004 |
| Reconsidering dispersion potentials: Reduced cutoffs in mesh-based Ewald solvers can be faster than truncation RE Isele-Holder, W Mitchell, JR Hammond, A Kohlmeyer, AE Ismail Journal of Chemical Theory and Computation 9 (12), 5412-5420, 2013 | 60 | 2013 |
| Immersive molecular visualization and interactive modeling with commodity hardware JE Stone, A Kohlmeyer, KL Vandivort, K Schulten Advances in Visual Computing: 6th International Symposium, ISVC 2010, Las …, 2010 | 54 | 2010 |
| TopoGromacs: Automated topology conversion from CHARMM to GROMACS within VMD JV Vermaas, DJ Hardy, JE Stone, E Tajkhorshid, A Kohlmeyer Journal of chemical information and modeling 56 (6), 1112-1116, 2016 | 50 | 2016 |
| Molecular dynamics simulations of water/metal and water/vacuum interfaces with a polarizable water model A Kohlmeyer, W Witschel, E Spohr Chemical physics 213 (1-3), 211-216, 1996 | 50 | 1996 |
| Probing peptide nanotube self-assembly at a liquid− liquid interface with coarse-grained molecular dynamics E Khurana, RH DeVane, A Kohlmeyer, ML Klein Nano letters 8 (11), 3626-3630, 2008 | 39 | 2008 |
| First principles calculation of phonon dispersion, thermodynamic properties and B 1-to-B 2 phase transition of lighter alkali hydrides W Yu, C Jin, A Kohlmeyer Journal of Physics: Condensed Matter 19 (8), 086209, 2007 | 38 | 2007 |
| Inverse temperature transition of a biomimetic elastin model: reactive flux analysis of folding/unfolding and its coupling to solvent dielectric relaxation M Baer, E Schreiner, A Kohlmeyer, R Rousseau, D Marx The Journal of Physical Chemistry B 110 (8), 3576-3587, 2006 | 38 | 2006 |
| Orientational correlations near interfaces. Computer simulations of water and electrolyte solutions in confined environments A Kohlmeyer, C Hartnig, E Spohr Journal of molecular liquids 78 (3), 233-253, 1998 | 37 | 1998 |
| Ab initio molecular dynamics study of supercritical carbon dioxide including dispersion corrections S Balasubramanian, A Kohlmeyer, ML Klein The Journal of chemical physics 131 (14), 144506, 2009 | 34 | 2009 |
| Carbon monoxide reaction with single crystal surfaces: A theoretical and experimental study SD Senanayake, A Soon, A Kohlmeyer, T Söhnel, H Idriss Journal of Vacuum Science & Technology A: Vacuum, Surfaces, and Films 23 (4 …, 2005 | 29 | 2005 |
Steve PlimptonSandia National LaboratoriesVerified email at sandia.gov
