forked from lijiext/lammps
68adc56e93
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| .. | ||
| README | ||
| angle_cosine_shift.cpp | ||
| angle_cosine_shift.h | ||
| angle_cosine_shift_exp.cpp | ||
| angle_cosine_shift_exp.h | ||
| angle_dipole.cpp | ||
| angle_dipole.h | ||
| angle_fourier.cpp | ||
| angle_fourier.h | ||
| angle_fourier_simple.cpp | ||
| angle_fourier_simple.h | ||
| angle_quartic.cpp | ||
| angle_quartic.h | ||
| bond_harmonic_shift.cpp | ||
| bond_harmonic_shift.h | ||
| bond_harmonic_shift_cut.cpp | ||
| bond_harmonic_shift_cut.h | ||
| compute_ackland_atom.cpp | ||
| compute_ackland_atom.h | ||
| compute_basal_atom.cpp | ||
| compute_basal_atom.h | ||
| compute_cnp_atom.cpp | ||
| compute_cnp_atom.h | ||
| compute_entropy_atom.cpp | ||
| compute_entropy_atom.h | ||
| compute_gyration_shape.cpp | ||
| compute_gyration_shape.h | ||
| compute_hma.cpp | ||
| compute_hma.h | ||
| compute_momentum.cpp | ||
| compute_momentum.h | ||
| compute_pressure_cylinder.cpp | ||
| compute_pressure_cylinder.h | ||
| compute_pressure_grem.cpp | ||
| compute_pressure_grem.h | ||
| compute_stress_mop.cpp | ||
| compute_stress_mop.h | ||
| compute_stress_mop_profile.cpp | ||
| compute_stress_mop_profile.h | ||
| compute_temp_rotate.cpp | ||
| compute_temp_rotate.h | ||
| dihedral_cosine_shift_exp.cpp | ||
| dihedral_cosine_shift_exp.h | ||
| dihedral_fourier.cpp | ||
| dihedral_fourier.h | ||
| dihedral_nharmonic.cpp | ||
| dihedral_nharmonic.h | ||
| dihedral_quadratic.cpp | ||
| dihedral_quadratic.h | ||
| dihedral_spherical.cpp | ||
| dihedral_spherical.h | ||
| dihedral_table.cpp | ||
| dihedral_table.h | ||
| dihedral_table_cut.cpp | ||
| dihedral_table_cut.h | ||
| fix_addtorque.cpp | ||
| fix_addtorque.h | ||
| fix_ave_correlate_long.cpp | ||
| fix_ave_correlate_long.h | ||
| fix_bond_react.cpp | ||
| fix_bond_react.h | ||
| fix_electron_stopping.cpp | ||
| fix_electron_stopping.h | ||
| fix_ffl.cpp | ||
| fix_ffl.h | ||
| fix_filter_corotate.cpp | ||
| fix_filter_corotate.h | ||
| fix_flow_gauss.cpp | ||
| fix_flow_gauss.h | ||
| fix_gle.cpp | ||
| fix_gle.h | ||
| fix_grem.cpp | ||
| fix_grem.h | ||
| fix_imd.cpp | ||
| fix_imd.h | ||
| fix_ipi.cpp | ||
| fix_ipi.h | ||
| fix_nvk.cpp | ||
| fix_nvk.h | ||
| fix_pimd.cpp | ||
| fix_pimd.h | ||
| fix_rhok.cpp | ||
| fix_rhok.h | ||
| fix_smd.cpp | ||
| fix_smd.h | ||
| fix_srp.cpp | ||
| fix_srp.h | ||
| fix_ti_spring.cpp | ||
| fix_ti_spring.h | ||
| fix_ttm_mod.cpp | ||
| fix_ttm_mod.h | ||
| fix_wall_ees.cpp | ||
| fix_wall_ees.h | ||
| fix_wall_region_ees.cpp | ||
| fix_wall_region_ees.h | ||
| improper_cossq.cpp | ||
| improper_cossq.h | ||
| improper_distance.cpp | ||
| improper_distance.h | ||
| improper_fourier.cpp | ||
| improper_fourier.h | ||
| improper_ring.cpp | ||
| improper_ring.h | ||
| pair_agni.cpp | ||
| pair_agni.h | ||
| pair_buck_mdf.cpp | ||
| pair_buck_mdf.h | ||
| pair_cosine_squared.cpp | ||
| pair_cosine_squared.h | ||
| pair_coul_diel.cpp | ||
| pair_coul_diel.h | ||
| pair_coul_shield.cpp | ||
| pair_coul_shield.h | ||
| pair_drip.cpp | ||
| pair_drip.h | ||
| pair_e3b.cpp | ||
| pair_e3b.h | ||
| pair_edip.cpp | ||
| pair_edip.h | ||
| pair_edip_multi.cpp | ||
| pair_edip_multi.h | ||
| pair_extep.cpp | ||
| pair_extep.h | ||
| pair_gauss_cut.cpp | ||
| pair_gauss_cut.h | ||
| pair_ilp_graphene_hbn.cpp | ||
| pair_ilp_graphene_hbn.h | ||
| pair_kolmogorov_crespi_full.cpp | ||
| pair_kolmogorov_crespi_full.h | ||
| pair_kolmogorov_crespi_z.cpp | ||
| pair_kolmogorov_crespi_z.h | ||
| pair_lebedeva_z.cpp | ||
| pair_lebedeva_z.h | ||
| pair_lennard_mdf.cpp | ||
| pair_lennard_mdf.h | ||
| pair_list.cpp | ||
| pair_list.h | ||
| pair_lj_expand_coul_long.cpp | ||
| pair_lj_expand_coul_long.h | ||
| pair_lj_mdf.cpp | ||
| pair_lj_mdf.h | ||
| pair_lj_sf_dipole_sf.cpp | ||
| pair_lj_sf_dipole_sf.h | ||
| pair_local_density.cpp | ||
| pair_local_density.h | ||
| pair_meam_spline.cpp | ||
| pair_meam_spline.h | ||
| pair_meam_sw_spline.cpp | ||
| pair_meam_sw_spline.h | ||
| pair_momb.cpp | ||
| pair_momb.h | ||
| pair_morse_smooth_linear.cpp | ||
| pair_morse_smooth_linear.h | ||
| pair_srp.cpp | ||
| pair_srp.h | ||
| pair_tersoff_table.cpp | ||
| pair_tersoff_table.h | ||
| temper_grem.cpp | ||
| temper_grem.h | ||
| temper_npt.cpp | ||
| temper_npt.h | ||
README
The files in this package are a potpourri of (mostly) unrelated features contributed to LAMMPS by users. Each feature is a single pair of files (*.cpp and *.h). More information about each feature can be found by reading its doc page in the LAMMPS doc directory. The doc page which lists all LAMMPS input script commands is as follows: doc/Section_commands.html, subsection 3.5 User-contributed features are listed at the bottom of the fix, compute, pair, etc sections. The list of features and author of each is given below. You should contact the author directly if you have specific questions about the feature or its coding. ------------------------------------------------------------ angle_style cosine/shift, Carsten Svaneborg, science at zqex.dk, 8 Aug 11 angle_style cosine/shift/exp, Carsten Svaneborg, science at zqex.dk, 8 Aug 11 angle_style fourier, Loukas Peristeras, loukas.peristeras at scienomics.com, 27 Oct 12 angle_style fourier/simple, Loukas Peristeras, loukas.peristeras at scienomics.com, 27 Oct 12 angle_style dipole, Mario Orsi, orsimario at gmail.com, 10 Jan 12 angle_style quartic, Loukas Peristeras, loukas.peristeras at scienomics.com, 27 Oct 12 bond_style harmonic/shift, Carsten Svaneborg, science at zqex.dk, 8 Aug 11 bond_style harmonic/shift/cut, Carsten Svaneborg, science at zqex.dk, 8 Aug 11 compute ackland/atom, Gerolf Ziegenhain, gerolf at ziegenhain.com, 4 Oct 2007 compute basal/atom, Christopher Barrett, cdb333 at cavs.msstate.edu, 3 Mar 2013 compute cnp/atom, Paulo Branicio (USC), branicio at usc.edu, 31 May 2017 compute entropy/atom, Pablo Piaggi (EPFL), pablo.piaggi at epfl.ch, 15 June 2018 compute gyration/shape, Evangelos Voyiatzis, evoyiatzis at gmail.com, 25 July 2019 compute hma, Andrew Schultz & David Kofke (UB), ajs42 at buffalo.edu & kofke at buffalo.edu, 1 Jul 2019 compute pressure/cylinder, Cody K. Addington (NCSU), , 2 Oct 2018 compute momentum, Rupert Nash (University of Edinburgh), r.nash at epcc.ed.ac.uk, 28 June 2019 compute stress/mop, Romain Vermorel (U Pau) & Laurent Joly (U Lyon), romain.vermorel at univ-pau.fr & ljoly.ulyon at gmail.com, 5 Sep 18 compute stress/mop/profile, Romain Vermorel (U Pau) & Laurent Joly (U Lyon), romain.vermorel at univ-pau.fr & ljoly.ulyon at gmail.com, 5 Sep 18 compute temp/rotate, Laurent Joly (U Lyon), ljoly.ulyon at gmail.com, 8 Aug 11 compute PRESSURE/GREM, David Stelter, dstelter@bu.edu, 22 Nov 16 dihedral_style cosine/shift/exp, Carsten Svaneborg, science at zqex.dk, 8 Aug 11 dihedral_style fourier, Loukas Peristeras, loukas.peristeras at scienomics.com, 27 Oct 12 dihedral_style nharmonic, Loukas Peristeras, loukas.peristeras at scienomics.com, 27 Oct 12 dihedral_style quadratic, Loukas Peristeras, loukas.peristeras at scienomics.com, 27 Oct 12 dihedral_style spherical, Andrew Jewett, jewett.aij@gmail.com, 15 Jul 16 dihedral_style table, Andrew Jewett, jewett.aij@gmail.com, 10 Jan 12 dihedral_style table/cut, Mike Salerno, ksalerno@pha.jhu.edu, 11 May 18 fix addtorque, Laurent Joly (U Lyon), ljoly.ulyon at gmail.com, 8 Aug 11 fix ave/correlate/long, Jorge Ramirez (UPM Madrid), jorge.ramirez at upm.es, 21 Oct 2015 fix bond/react, Jacob Gissinger (CU Boulder), info at disarmmd.org, 24 Feb 2018 fix electron/stopping, Konstantin Avchaciov, k.avchachov at gmail.com, 26 Feb 2019 fix ffl, David Wilkins (EPFL Lausanne), david.wilkins @ epfl.ch, 28 Sep 2018 fix filter/corotate, Lukas Fath (KIT), lukas.fath at kit.edu, 15 Mar 2017 fix flow/gauss, Joel Eaves (CU Boulder), Joel.Eaves@Colorado.edu, 23 Aug 2016 fix gle, Michele Ceriotti (EPFL Lausanne), michele.ceriotti at gmail.com, 24 Nov 2014 fix grem, David Stelter, dstelter@bu.edu, 22 Nov 16 fix imd, Axel Kohlmeyer, akohlmey at gmail.com, 9 Nov 2009 fix ipi, Michele Ceriotti (EPFL Lausanne), michele.ceriotti at gmail.com, 24 Nov 2014 fix nvk, Efrem Braun (UC Berkeley), efrem.braun at gmail.com, https://github.com/lammps/lammps/pull/310 fix pimd, Yuxing Peng (U Chicago), yuxing at uchicago.edu, 24 Nov 2014 fix rhok, Ulf Pedersen (Roskilde U), ulf at urp.dk, 25 Sep 2017 fix smd, Axel Kohlmeyer, akohlmey at gmail.com, 19 May 2008 fix ti/spring, Rodrigo Freitas (Unicamp/Brazil), rodrigohb at gmail.com, 7 Nov 2013 fix ttm/mod, Sergey Starikov and Vasily Pisarev (JIHT), pisarevvv at gmail.com, 2 Feb 2015 fix wall/ees, Abdoreza Ershadinia, a.ershadinia at gmail.com, Jul 2017 fix wall/region/ees, Abdoreza Ershadinia, a.ershadinia at gmail.com, Jul 2017 improper_style cossq, Georgios Vogiatzis, gvog at chemeng.ntua.gr, 25 May 12 improper_style fourier, Loukas Peristeras, loukas.peristeras at scienomics.com, 27 Oct 12 improper_style ring, Georgios Vogiatzis, gvog at chemeng.ntua.gr, 25 May 12 improper_style distance, Paolo Raiteri, p.raiteri at curtin.edu.au, 2 Dec 15 pair_style agni, Axel Kohlmeyer, akohlmey at gmail.com, 9 Nov 16 pair_style buck/mdf, Paolo Raiteri, p.raiteri at curtin.edu.au, 2 Dec 15 pair_style cosine/squared, Eugen Rozic, eugen.rozic.17 at ucl.ac.uk, 9 Aug 19 pair_style coul/diel, Axel Kohlmeyer, akohlmey at gmail.com, 1 Dec 11 pair_style coul/shield, Wengen Ouyang (Tel Aviv University), w.g.ouyang at gmail dot com, 30 Mar 18 pair_style dipole/sf, Mario Orsi, orsimario at gmail.com, 8 Aug 11 pair_style e3b, Steven Strong (U Chicago), stevene.strong at gmail dot com, 16 Apr 19 pair_style drip, Mingjian Wen, University of Minnesota, wenxx151 at umn.edu, 17 Apr 19 pair_style edip, Luca Ferraro, luca.ferraro at caspur.it, 15 Sep 11 pair_style extep, Jaap Kroes (Radboud U), jaapkroes at gmail dot com, 28 Nov 17 pair_style gauss/cut, Axel Kohlmeyer, akohlmey at gmail.com, 1 Dec 11 pair_style ilp/graphene/hbn, Wengen Ouyang (Tel Aviv University), w.g.ouyang at gmail dot com, 30 Mar 18 pair_style lebedeva/z, Zbigniew Koziol (National Center for Nuclear Research), softquake at gmail dot com, 4 Jan 19 pair_style lennard/mdf, Paolo Raiteri, p.raiteri at curtin.edu.au, 2 Dec 15 pair_style list, Axel Kohlmeyer (Temple U), akohlmey at gmail.com, 1 Jun 13 pair_style lj/mdf, Paolo Raiteri, p.raiteri at curtin.edu.au, 2 Dec 15 pair_style local/density, Tanmoy Sanyal (tanmoy dot 7989 at gmail.com) and M. Scott Shell (UCSB), and David Rosenberger (TU Darmstadt), 9 Sept 19 pair_style kolmogorov/crespi/full, Wengen Ouyang (Tel Aviv University), w.g.ouyang at gmail dot com, 30 Mar 18 pair_style kolmogorov/crespi/z, Jaap Kroes (Radboud U), jaapkroes at gmail dot com, 28 Feb 17 pair_style meam/spline, Alexander Stukowski (LLNL), alex at stukowski.com, 1 Feb 12 pair_style meam/sw/spline, Robert Rudd (LLNL), robert.rudd at llnl.gov, 1 Oct 12 pair_style morse/smooth/linear, Stefan Paquay (TU Eindhoven), stefanpaquay at gmail.com, 29 Feb 16 pair_style srp, Tim Sirk, tim.sirk at us.army.mil, 21 Nov 14 pair_style tersoff/table, Luca Ferraro, luca.ferraro@caspur.it, 1 Dec 11 pair_style momb, Kristen Fichthorn, Tonnam Balankura, Ya Zhou, fichthorn@psu.edu, 18 Mar 17 temper/grem, David Stelter, dstelter@bu.edu, 22 Nov 16 temper/npt, Amulya K. Pervaje, Cody K. Addington, amulyapervaje@gmail.com , 31 Aug 17