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3039d10742
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new key files for water box example
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2022-04-08 15:00:54 -06:00 |
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7ec3017b85
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recreate data files for water examples
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2022-03-31 15:17:08 -06:00 |
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d104070066
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add option for dynamics to in.ubiquitin
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2022-03-30 17:15:18 -06:00 |
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841931b92b
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fleshing out bitorsion fix
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2022-03-29 14:09:17 -06:00 |
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ab82590437
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change name of 2 new fixes to include amoeba
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2022-03-15 13:40:29 -06:00 |
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7a32832b88
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bug fixes
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2022-03-15 09:35:42 -06:00 |
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1d86b3e270
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reading of bitorsion data file
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2022-03-14 18:08:14 -06:00 |
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90b33a1a3a
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changed bookkeeping of forces
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2022-03-10 16:41:58 -07:00 |
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0658844e04
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first working version of fix pitorsion
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2022-03-10 16:00:05 -07:00 |
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bbe065e649
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initial version of fix pitorsion
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2022-03-09 15:37:19 -07:00 |
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844ea0ab8e
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UB testing
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2022-03-08 15:37:16 -07:00 |
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c62f6a3ad0
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remove a data file with UB bonds
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2022-03-08 13:28:54 -07:00 |
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64becd5642
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move UB bonds to angle amoeba
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2022-03-08 13:28:11 -07:00 |
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7087dfc019
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bug fix for enumerating Urey-Bradley bonds
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2022-03-07 11:02:44 -07:00 |
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5c10b621b3
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add pitorion logic to new fix
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2022-03-07 10:31:09 -07:00 |
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1f456a447c
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add support for Urey-Bradley H-H bonds
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2022-03-03 09:23:33 -07:00 |
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6c85c7f7da
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tweak input test script
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2021-12-20 11:50:11 -07:00 |
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7bfc2f2b8f
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angle amoeba with cross-term
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2021-12-16 08:38:23 -07:00 |
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c479d78854
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add stretch-bend cross term
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2021-12-15 16:34:28 -07:00 |
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657fcfa30d
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added support for dihedral (torsion) calcs
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2021-10-19 17:29:53 -06:00 |
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7eba439388
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add special_bonds command to water examples
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2021-09-27 14:29:11 -06:00 |
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c0b31c4384
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remove unneeded file
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2021-08-26 15:10:10 -06:00 |
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9f46071226
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fix example problems
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2021-08-26 15:09:27 -06:00 |
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bed13d9c63
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simply example scripts
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2021-08-25 14:09:58 -06:00 |
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b2b807f9b9
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initial version of AMOEBA/HIPPO force field files
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2021-08-25 13:53:31 -06:00 |
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661ec1acc3
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fix typo
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2021-08-17 21:55:22 -04:00 |
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01503535f4
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remove unused symlinks
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2021-08-17 10:48:09 -04:00 |
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75214f1eeb
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Merge pull request #2857 from akohlmey/update-formatted-output
Modernize formatted output and string handling in packages
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2021-07-30 12:50:25 -04:00 |
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c49a533ad9
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reformat, simplify, add reference log files
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2021-07-29 15:40:43 -04:00 |
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dcff3d70e0
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simplify fix instance creation
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2021-07-29 15:18:58 -04:00 |
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b9ab0eb607
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fix broken symbolic links
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2021-07-28 21:32:52 -04:00 |
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f192102da9
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move examples away from USER-MISC now that the package folder is gone
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2021-07-24 20:53:23 -04:00 |
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d2684a2370
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Merge branch 'master' into package-reorganization2
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2021-07-23 07:41:10 -04:00 |
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c78d4eab36
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update standard examples for new style names
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2021-07-21 22:52:43 -04:00 |
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f8f4af471f
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general rename of files, styles, and keywords from "reax/c", "reax", or "reaxc" to "reaxff"
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2021-07-21 21:52:25 -04:00 |
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d16f751413
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Merge branch 'master' into package-reorganization2
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2021-07-21 10:23:04 -04:00 |
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cf3bf374fa
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Merge branch 'master' into refactor-reaxff-parser
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2021-07-21 00:30:53 -04:00 |
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6604508b55
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Merge branch 'master' into collected-small-changes
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2021-07-20 19:39:10 -04:00 |
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96389213ab
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Merge pull request #2788 from jtclemm/track-contacts
Track properties of pair interactions
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2021-07-20 19:38:21 -04:00 |
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8a4820a033
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add data/units comments to example quip potential files
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2021-07-20 19:31:52 -04:00 |
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63794aa698
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Merge branch 'master' into track-contacts
# Conflicts:
# doc/src/Packages_details.rst
# src/DIELECTRIC/pair_coul_cut_dielectric.h
# src/MISC/fix_pair_tracker.cpp
# src/MISC/fix_pair_tracker.h
# src/MISC/pair_tracker.cpp
# src/MISC/pair_tracker.h
# src/pair_tracker.h
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2021-07-20 16:19:38 -04:00 |
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52156ccb35
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Merge branch 'master' into package-reorganization2
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2021-07-19 11:07:42 -04:00 |
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15b3b6445e
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Updated tests and documentation, added warning message
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2021-07-19 11:22:06 +01:00 |
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b7a17dc25d
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Added warning message in documentation and dsDNA ring test in examples
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2021-07-16 12:57:21 +01:00 |
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741e13743c
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Merge branch 'master' into refactor-reaxff-parser
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2021-07-15 17:23:56 -04:00 |
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e99b8ed07c
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Merge branch 'master' into cg-dna
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2021-07-15 13:37:24 +01:00 |
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0f0059269d
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Modified data_bonds_post() and calling structure
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2021-07-15 13:36:40 +01:00 |
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757e2f8cff
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Merge branch 'master' into refactor-reaxff-parser
# Conflicts:
# doc/src/fix_qeq_reax.rst
# src/OPENMP/reaxc_bond_orders_omp.h
# src/OPENMP/reaxc_bonds_omp.h
# src/OPENMP/reaxc_forces_omp.h
# src/OPENMP/reaxc_hydrogen_bonds_omp.h
# src/OPENMP/reaxc_init_md_omp.cpp
# src/OPENMP/reaxc_init_md_omp.h
# src/OPENMP/reaxc_multi_body_omp.h
# src/OPENMP/reaxc_nonbonded_omp.h
# src/OPENMP/reaxc_torsion_angles_omp.h
# src/OPENMP/reaxc_valence_angles_omp.h
# src/OPENMP/reaxff_omp.h
# src/Purge.list
# src/QEQ/fix_qeq.cpp
# src/QEQ/fix_qeq.h
# src/QEQ/fix_qeq_dynamic.cpp
# src/QEQ/fix_qeq_fire.cpp
# src/REAXFF/fix_qeq_reax.cpp
# src/REAXFF/reaxc_allocate.h
# src/REAXFF/reaxc_bond_orders.h
# src/REAXFF/reaxc_bonds.h
# src/REAXFF/reaxc_control.h
# src/REAXFF/reaxc_defs.h
# src/REAXFF/reaxc_ffield.h
# src/REAXFF/reaxc_forces.h
# src/REAXFF/reaxc_hydrogen_bonds.h
# src/REAXFF/reaxc_init_md.cpp
# src/REAXFF/reaxc_init_md.h
# src/REAXFF/reaxc_io_tools.cpp
# src/REAXFF/reaxc_io_tools.h
# src/REAXFF/reaxc_list.h
# src/REAXFF/reaxc_lookup.h
# src/REAXFF/reaxc_multi_body.h
# src/REAXFF/reaxc_nonbonded.h
# src/REAXFF/reaxc_reset_tools.h
# src/REAXFF/reaxc_system_props.cpp
# src/REAXFF/reaxc_system_props.h
# src/REAXFF/reaxc_tool_box.h
# src/REAXFF/reaxc_torsion_angles.h
# src/REAXFF/reaxc_traj.cpp
# src/REAXFF/reaxc_traj.h
# src/REAXFF/reaxc_types.h
# src/REAXFF/reaxc_valence_angles.h
# src/REAXFF/reaxc_vector.cpp
# src/REAXFF/reaxc_vector.h
# src/REAXFF/reaxff_api.h
# src/REAXFF/reaxff_defs.h
# src/REAXFF/reaxff_inline.h
# src/REAXFF/reaxff_types.h
# src/text_file_reader.cpp
# src/text_file_reader.h
# unittest/force-styles/tests/atomic-pair-reax_c.yaml
# unittest/force-styles/tests/atomic-pair-reax_c_lgvdw.yaml
# unittest/force-styles/tests/atomic-pair-yukawa_colloid.yaml
|
2021-07-12 14:25:47 -04:00 |
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0540ce547b
|
Merge branch 'master' into package-reorganization2
|
2021-07-12 11:45:27 -04:00 |
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41a434ae1f
|
fix compilation issues with new/old Intel compilers
|
2021-07-11 14:09:17 -04:00 |
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