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This commit is contained in:
Steven Strong 2019-04-16 11:48:45 -05:00
parent 69e7a2a237
commit 0eebb31903
5 changed files with 9 additions and 5 deletions
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2
doc/src/compute_pe_e3b.txt
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@ -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

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doc/src/pair_e3b.txt
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@ -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]:

2
src/USER-MISC/README
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@ -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

4
src/USER-MISC/compute_pe_e3b.cpp
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@ -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"

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src/USER-MISC/pair_e3b.cpp
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@ -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"