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53397fdda5
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Expand MDI examples README
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2021-05-12 18:31:10 -04:00 |
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64fa70f8d2
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Add USER-MDI README file
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2021-05-12 18:31:10 -04:00 |
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a731c43000
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Add docs for mdi_engine command and fix
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2021-05-12 18:31:10 -04:00 |
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2854ea29a5
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Add additional MDI examples
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2021-05-12 18:31:10 -04:00 |
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4a0b71f66b
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Add MDI example
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2021-05-12 18:31:10 -04:00 |
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57a2f21757
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add/update USER-BROWNIAN example inputs and logs
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2021-05-11 21:13:10 -04:00 |
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92c5951d6c
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Update to latest changes from upstream
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2021-05-11 17:49:03 -04:00 |
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6f5881e151
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Merge pull request #2710 from msvbd/dpd_extended
Generalized DPD pair styles: dpd/ext and dpd/ext/tstat
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2021-04-30 13:26:16 -04:00 |
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b88cdd6890
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Corrected implementation of ellipsoidal dynamics, made ashared base class for the time-integrators, templated the time-integrators (and so reversed changes that this PR had previously made to random_mars src files), combined docs of all three integrators.
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2021-04-30 16:30:04 +01:00 |
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3ac2b36993
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add link to Commands_pair.rst
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2021-04-23 16:10:00 +02:00 |
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2e63d126e3
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change dir to MISC
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2021-04-23 15:49:11 +02:00 |
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ad02e9df69
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Added example of SPCE hydration, LJ + q
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2021-04-22 18:40:45 +02:00 |
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f115b8ba2f
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Merge branch 'master' into dpd_extended
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2021-04-16 14:16:53 +02:00 |
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9031c23080
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add extended dpd (dpdext & dpdext_tstat)
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2021-04-16 14:14:18 +02:00 |
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9bc353e5bd
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Merge pull request #2585 from tc387/charge_regulation2
Add fix charge/regulation to MC package
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2021-04-12 18:49:03 -04:00 |
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e95cbf618b
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Merge branch 'master' into charge_regulation2
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2021-04-12 09:55:15 -04:00 |
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7d95943b7e
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increased bin size in example input file to avoid dangerous builds
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2021-04-12 01:46:39 -05:00 |
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d81f03706c
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Added an example using real units.
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2021-04-12 01:30:36 -05:00 |
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0d1ccbe1b5
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Move A.Thomson's modifications on doc and examples in:
- doc/src/.rst
- examples/USER/pace
- potentials
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2021-04-07 12:43:28 +02:00 |
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83fddb1123
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Merge branch 'master' into fep
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2021-03-08 23:21:11 +01:00 |
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ee07c88184
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Update fep examples
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2021-03-08 23:19:51 +01:00 |
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e26c9387ae
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Update fep examples CHhyd CH4-CF4
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2021-03-08 15:58:18 +01:00 |
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ce4d622b15
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Improved CH4hyd examples
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2021-03-08 00:05:48 +01:00 |
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390e6eb965
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Merge branch 'master' into fep
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2021-03-03 14:01:43 +01:00 |
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21dd629acf
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correct C7 in Ethanol example for USER-FEP. update logs
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2021-03-03 05:36:42 -05:00 |
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d9941b1648
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Update in.tiny_nylon.stabilized_variable_probability
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2021-02-20 20:29:39 -05:00 |
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6571f238f6
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Merge branch 'master' into fep
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2021-02-15 14:03:10 +01:00 |
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7584fbb28f
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Updating fep examples
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2021-02-15 13:34:22 +01:00 |
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7f8e8c635c
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create new reference log files
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2021-02-11 08:01:43 -05:00 |
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c583ad6dc4
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Merge branch 'master' into charge_regulation2
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2021-02-11 07:53:29 -05:00 |
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6c2abf4739
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update fix charge/regulation input example to follow LAMMPS conventions closer
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2021-02-11 07:53:19 -05:00 |
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60113a6ddf
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Applied edits/optimizations suggested by Axel. Further simplifified/fixed MC acceptance equations, few clarifications to documentation.
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2021-02-10 13:24:30 -06:00 |
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5646714470
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update example inputs and logfile for fix_modify energy yes/no changes, where needed
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2021-02-09 11:01:34 -05:00 |
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86b3e8ba2a
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fix permisssions
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2021-02-09 00:52:17 -05:00 |
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606b33ea03
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Added fix_charge_regulation source code and documentation.
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2021-02-05 16:05:37 -06:00 |
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dde3a8cebb
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update log files
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2021-02-04 21:00:46 -05:00 |
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9a0805529c
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rename example files
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2021-02-04 20:25:26 -05:00 |
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bd1cc91bdd
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update create atoms example
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2021-02-04 20:20:18 -05:00 |
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2bc2140ed9
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Merge branch 'master' of https://github.com/lammps/lammps into lammps-master
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2021-02-04 14:58:52 -05:00 |
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0c35981e31
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fep CH4hyd examples
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2021-01-23 19:02:21 +01:00 |
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804def066a
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fep more doc
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2021-01-22 22:21:56 +01:00 |
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f37bfc3fdc
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fep CH4hyd/fdti10
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2021-01-22 22:01:26 +01:00 |
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25420fc030
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Start update of fep examples and doc
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2021-01-22 21:39:09 +01:00 |
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bcb5f00743
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disable dump by default
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2021-01-19 22:59:17 -05:00 |
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d0ec325adb
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re-add log files for AGNI examples
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2021-01-19 22:49:41 -05:00 |
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320b5e5c55
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Rewrote file-reader to be backwards comaptible with old agni files, reverted Al_jpc.agni
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2021-01-19 17:30:11 -08:00 |
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9da847e4c0
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Added Axel's suggestions for char* to string, updated potential files
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2021-01-19 12:55:03 -08:00 |
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5a3cb38705
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Made requested changes to fix propel/self. Last thing to change would be to re-introduce the types keyword into this fix if that was deemed to be best.
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2020-12-21 10:58:27 +00:00 |
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2e33887d0b
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Merge branch 'master' into tgnh
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2020-12-20 14:48:49 -05:00 |
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129210c7a0
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Updated examples and docs, and added basic brownian dynamics integrator (no rotational degrees of freedom).
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2020-12-20 17:38:32 +00:00 |
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