lammps/src/USER-DPD
sjplimp 30babd8157 Merge pull request #485 from akohlmey/pair_settings_cut_bugfix
Bugfix for correct resetting of previously set cutoffs to various Pair::settings() functions
2017-05-18 09:12:47 -06:00
..
README git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14552 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2016-02-04 20:39:00 +00:00
atom_vec_dpd.cpp USER-DPD bugfix: make atom_vec_dpd work properly with atom_vec_hybrid. 2017-03-01 15:22:28 -05:00
atom_vec_dpd.h git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15253 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2016-07-01 23:31:52 +00:00
compute_dpd.cpp git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15203 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2016-06-17 23:48:15 +00:00
compute_dpd.h git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15203 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2016-06-17 23:48:15 +00:00
compute_dpd_atom.cpp USER-DPD: more whitespace fixes 2016-12-20 11:17:11 -05:00
compute_dpd_atom.h git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15203 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2016-06-17 23:48:15 +00:00
fix_dpd_energy.cpp update #include statements for system includes 2016-10-12 00:00:53 -04:00
fix_dpd_energy.h remove unused class members 2016-10-14 12:04:32 -04:00
fix_eos_cv.cpp Remove unneeded restart_peratom flags 2017-03-17 09:40:39 -06:00
fix_eos_cv.h USER-DPD: Update the header files to properly document all error statements 2016-12-15 17:39:15 -05:00
fix_eos_table.cpp Remove unneeded restart_peratom flags 2017-03-17 09:40:39 -06:00
fix_eos_table.h USER-DPD: Update the header files to properly document all error statements 2016-12-15 17:39:15 -05:00
fix_eos_table_rx.cpp Remove unneeded restart_peratom flags 2017-03-17 09:40:39 -06:00
fix_eos_table_rx.h Fix spelling "correction" from 3a054d1a: iterations not interactions. :-) 2017-03-07 15:41:06 -05:00
fix_rx.cpp remove dead code and reduce trivial compiler warnings (clang++) 2017-03-27 14:28:50 -04:00
fix_rx.h Make fix_rx request its own neighbor list 2017-01-14 15:39:37 -07:00
fix_shardlow.cpp USER-DPD: performance optimizations to ssa_update() in fix_shardlow 2017-02-13 13:11:19 -05:00
fix_shardlow.h USER-DPD: performance optimizations to ssa_update() in fix_shardlow 2017-02-13 13:11:19 -05:00
nbin_ssa.cpp bugfix for 2 recenty reported neighbor issues, also a ReaxFF fix species issue 2017-05-16 15:51:41 -06:00
nbin_ssa.h USER-DPD: move custom binning stuff to a NBinSSA child class. 2016-09-09 12:19:06 -04:00
npair_half_bin_newton_ssa.cpp bugfix for 2 recenty reported neighbor issues, also a ReaxFF fix species issue 2017-05-16 15:51:41 -06:00
npair_half_bin_newton_ssa.h USER-DPD: Set missing NP_HALF flag in npair_half_bin_newton_ssa.h 2016-09-09 12:19:36 -04:00
npair_halffull_newton_ssa.cpp USER-DPD: bugfix for a segfault when using MOLECULE and DPD together. 2017-01-17 12:47:59 -05:00
npair_halffull_newton_ssa.h new SNAP potential for W 2017-02-21 15:49:21 -07:00
nstencil_half_bin_2d_newton_ssa.cpp USER-DPD: more whitespace fixes 2016-12-20 11:17:11 -05:00
nstencil_half_bin_2d_newton_ssa.h USER-DPD: move nstencil_ssa out of core LAMMPS into USER-DPD 2016-09-09 12:19:54 -04:00
nstencil_half_bin_3d_newton_ssa.cpp USER-DPD: more whitespace fixes 2016-12-20 11:17:11 -05:00
nstencil_half_bin_3d_newton_ssa.h USER-DPD: move nstencil_ssa out of core LAMMPS into USER-DPD 2016-09-09 12:19:54 -04:00
nstencil_ssa.h USER-DPD: move nstencil_ssa out of core LAMMPS into USER-DPD 2016-09-09 12:19:54 -04:00
pair_dpd_fdt.cpp correct the inner loop range for resetting cutoffs when redefining a pair style 2017-05-16 00:26:18 -04:00
pair_dpd_fdt.h USER-DPD: Also apply "check if a0 is zero" optimization to pair_dpd_fdt 2017-01-18 16:17:11 -05:00
pair_dpd_fdt_energy.cpp correct the inner loop range for resetting cutoffs when redefining a pair style 2017-05-16 00:26:18 -04:00
pair_dpd_fdt_energy.h USER-DPD: Skip a0*stuff computations, if a0 was set to zero in pair_coeff. 2017-01-17 15:55:39 -05:00
pair_exp6_rx.cpp correct the inner loop range for resetting cutoffs when redefining a pair style 2017-05-16 00:26:18 -04:00
pair_exp6_rx.h USER-DPD: Several updates to *_rx files: 2016-12-22 17:15:09 -05:00
pair_multi_lucy.cpp USER-DPD: more whitespace fixes 2016-12-20 11:17:11 -05:00
pair_multi_lucy.h USER-DPD: Fix #define typo in pair_multi_lucy.h and pair_multi_lucy_rx.h 2016-12-16 10:08:30 -05:00
pair_multi_lucy_rx.cpp USER-DPD: pair_multi_lucy_rx bugfix for systems with multiple atom types 2017-03-03 09:29:17 -05:00
pair_multi_lucy_rx.h USER-DPD: Several updates to *_rx files: 2016-12-22 17:15:09 -05:00
pair_table_rx.cpp USER-DPD: correct off-by-one errors in PairTableRX::coeff() 2017-02-28 14:25:03 -05:00
pair_table_rx.h USER-DPD: Several updates to *_rx files: 2016-12-22 17:15:09 -05:00

README

This package implements the dissipative particle dynamics (DPD) method
under isothermal, isoenergetic, isobaric and isenthalpic conditions.
The DPD equations of motion are integrated efficiently through the
Shardlow splitting algorithm.

Currently, the package has the following features:

* A new DPD atom style for tracking the DPD particle internal energies
  and internal temperature

* Compute commands for accessing the DPD particle internal energies
  and internal temperature

* "fix eos" commands for relating the DPD internal energy to the DPD
  internal temperature through a coarse-grained particle
  equation-of-state

* "fix shardlow" command for integrating the stochastic ODEs

* Pair styles for modeling a DPD fluid

* Commands for setting the particle internal temperature

See the doc pages for "atom style dpd", "compute dpd" and "compute
dpd/atom", "fix eos/cv" and "fix eos/table", "fix shardlow", "pair
dpd/conservative" and "pair dpd/fdt" and "pair dpd/fdt/energy"
commands to get started.  At the bottom of the doc page are many links
to additional documentation contained in the doc/USER/dpd directory.

There are example scripts for using this package in examples/USER/dpd.

The primary people who created this package are James Larentzos
(james.p.larentzos.civ at mail.mil), Timothy Mattox (Timothy.Mattox at
engilitycorp.com) and John Brennan (john.k.brennan.civ at mail.mil).
Contact them directly if you have questions.