diff --git a/doc/src/compute_pe_e3b.txt b/doc/src/compute_pe_e3b.txt index a47d8beaa9..8fdfd6c1c6 100644 --- a/doc/src/compute_pe_e3b.txt +++ b/doc/src/compute_pe_e3b.txt @@ -30,7 +30,7 @@ These per-atom values could be summed for a group of atoms via the "compute redu The "pair_style e3b"_pair_e3b.html potential is composed of 4 terms. This compute calculates the total e3b contribution to the energy as well as each of the four terms. The four terms are stored as a 4-element vector in the order pe_Ea, pe_Eb, pe_Ec, pe_E2. -See "pair_style e3b"_pair_e3b.html for more details. +See "pair_style e3b"_pair_e3b.html for more details, and an example script can be found in the examples/USER/e3b directory. :line diff --git a/doc/src/pair_e3b.txt b/doc/src/pair_e3b.txt index 1121cd4034..b9e6ea2ace 100644 --- a/doc/src/pair_e3b.txt +++ b/doc/src/pair_e3b.txt @@ -89,6 +89,8 @@ If the neigh setting is too large, the pair style will use more memory than nece This pair style makes 4 different contributions to the potential energy from the E2, Ea, Eb, and Ec terms above. The value of each of these terms can be computed using "compute pe/e3b"_compute_pe_e3b.html. +See the examples/USER/e3b directory for a complete example script. + :line [Mixing, shift, table, tail correction, restart, rRESPA info]: diff --git a/src/USER-MISC/README b/src/USER-MISC/README index 9adc817986..2107242826 100644 --- a/src/USER-MISC/README +++ b/src/USER-MISC/README @@ -29,6 +29,7 @@ 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 pe/e3b, Steven Strong (U Chicago), stevene.strong at gmail dot com, 16 Apr 19 compute entropy/atom, Pablo Piaggi (EPFL), pablo.piaggi at epfl.ch, 15 June 2018 compute pressure/cylinder, Cody K. Addington (NCSU), , 2 Oct 2018 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 @@ -70,6 +71,7 @@ pair_style buck/mdf, Paolo Raiteri, p.raiteri at curtin.edu.au, 2 Dec 15 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 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 diff --git a/src/USER-MISC/compute_pe_e3b.cpp b/src/USER-MISC/compute_pe_e3b.cpp index 9301883ac2..d4202a4e8c 100644 --- a/src/USER-MISC/compute_pe_e3b.cpp +++ b/src/USER-MISC/compute_pe_e3b.cpp @@ -10,8 +10,8 @@ See the README file in the top-level LAMMPS directory. -Adapted from USER-TALLY/compute_pe_tally.cpp by Steven E Strong -Also used code from compute_pe.cpp + Adapted from USER-TALLY/compute_pe_tally.cpp by Steven E Strong + contact: stevene.strong at gmail dot com ------------------------------------------------------------------------- */ #include "compute_pe_e3b.h" diff --git a/src/USER-MISC/pair_e3b.cpp b/src/USER-MISC/pair_e3b.cpp index 84a3400787..948b3c2850 100644 --- a/src/USER-MISC/pair_e3b.cpp +++ b/src/USER-MISC/pair_e3b.cpp @@ -9,12 +9,12 @@ the GNU General Public License. See the README file in the top-level LAMMPS directory. -------------------------------------------------------------------------- */ -/* ---------------------------------------------------------------------- Written by Steven E Strong and Nicholas J Hestand Adapted from MANYBODY/pair_sw.cpp and an implementation of E3B in GROMACS by Craig Tainter (?) + + contact: stevene.strong at gmail dot com ------------------------------------------------------------------------- */ #include "pair_e3b.h"