012003c68a
Merge branch 'master' into pair_rann
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# Conflicts:
# cmake/CMakeLists.txt
# cmake/presets/all_off.cmake
# cmake/presets/all_on.cmake
2021-05-26 15:17:30 -04:00
9e1db61b41
Merge branch 'master' into pair-style-nnp
2021-05-25 16:44:55 -04:00
2e6a0112d3
update URLs in some more files
2021-05-24 16:19:37 -04:00
61b1126c3d
Merge branch 'master' into pair_rann
...
# Conflicts:
# cmake/CMakeLists.txt
# src/Makefile
2021-05-24 12:21:04 -04:00
10961b8cb6
update to upstream
2021-05-21 16:15:31 -04:00
640a46ec3f
Fix broken examples
2021-05-17 08:29:54 -06:00
31a55f1f76
Merge branch 'master' of github.com:lammps/lammps into pair-style-nnp
2021-05-16 22:54:29 +02:00
f121ae98d6
forget to update
2021-05-13 11:34:58 -04:00
53397fdda5
Expand MDI examples README
2021-05-12 18:31:10 -04:00
64fa70f8d2
Add USER-MDI README file
2021-05-12 18:31:10 -04:00
a731c43000
Add docs for mdi_engine command and fix
2021-05-12 18:31:10 -04:00
2854ea29a5
Add additional MDI examples
2021-05-12 18:31:10 -04:00
4a0b71f66b
Add MDI example
2021-05-12 18:31:10 -04:00
57a2f21757
add/update USER-BROWNIAN example inputs and logs
2021-05-11 21:13:10 -04:00
92c5951d6c
Update to latest changes from upstream
2021-05-11 17:49:03 -04:00
6f5881e151
Merge pull request #2710 from msvbd/dpd_extended
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Generalized DPD pair styles: dpd/ext and dpd/ext/tstat
2021-04-30 13:26:16 -04:00
b88cdd6890
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.
2021-04-30 16:30:04 +01:00
b2bfb26161
Merge https://github.com/lammps/lammps into pair_rann
2021-04-23 10:35:35 -05:00
3ac2b36993
add link to Commands_pair.rst
2021-04-23 16:10:00 +02:00
2e63d126e3
change dir to MISC
2021-04-23 15:49:11 +02:00
ad02e9df69
Added example of SPCE hydration, LJ + q
2021-04-22 18:40:45 +02:00
56be6d8ec2
Merge branch 'master' of github.com:lammps/lammps into pair-style-nnp
2021-04-20 23:20:14 +02:00
f115b8ba2f
Merge branch 'master' into dpd_extended
2021-04-16 14:16:53 +02:00
9031c23080
add extended dpd (dpdext & dpdext_tstat)
2021-04-16 14:14:18 +02:00
9bc353e5bd
Merge pull request #2585 from tc387/charge_regulation2
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Add fix charge/regulation to MC package
2021-04-12 18:49:03 -04:00
e95cbf618b
Merge branch 'master' into charge_regulation2
2021-04-12 09:55:15 -04:00
7d95943b7e
increased bin size in example input file to avoid dangerous builds
2021-04-12 01:46:39 -05:00
d81f03706c
Added an example using real units.
2021-04-12 01:30:36 -05:00
ee240f93d9
Rearranged cutoff and element map user input
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Cutoff radius is now mandatory argument of pair_style. "emap" keyword is
removed and replaced by additional pair_coeff arguments (similar to
pair_airebo.cpp). Changes in docs are still missing.
2021-04-08 23:54:26 +02:00
0d1ccbe1b5
Move A.Thomson's modifications on doc and examples in:
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- doc/src/.rst
- examples/USER/pace
- potentials
2021-04-07 12:43:28 +02:00
7b9dfb296d
Renamed pair style, user package: nnp => hdnnp
2021-04-01 00:35:17 +02:00
6dfd475175
Merge branch 'master' of github.com:lammps/lammps into pair-style-nnp
2021-03-31 23:24:11 +02:00
4ea9a9bf04
Removed screening symmetry and added rann example
2021-03-29 15:23:22 -05:00
83fddb1123
Merge branch 'master' into fep
2021-03-08 23:21:11 +01:00
ee07c88184
Update fep examples
2021-03-08 23:19:51 +01:00
e26c9387ae
Update fep examples CHhyd CH4-CF4
2021-03-08 15:58:18 +01:00
ce4d622b15
Improved CH4hyd examples
2021-03-08 00:05:48 +01:00
390e6eb965
Merge branch 'master' into fep
2021-03-03 14:01:43 +01:00
21dd629acf
correct C7 in Ethanol example for USER-FEP. update logs
2021-03-03 05:36:42 -05:00
992d0e13aa
Merge branch 'master' of github.com:lammps/lammps into pair-style-nnp
2021-02-24 23:37:21 +01:00
d9941b1648
Update in.tiny_nylon.stabilized_variable_probability
2021-02-20 20:29:39 -05:00
4442f38bed
Inclusion of n2p2 interface files
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- github.com/CompPhysVienna/n2p2 commit 2f05836
- example modified (less atoms)
2021-02-20 23:04:13 +01:00
6571f238f6
Merge branch 'master' into fep
2021-02-15 14:03:10 +01:00
7584fbb28f
Updating fep examples
2021-02-15 13:34:22 +01:00
7f8e8c635c
create new reference log files
2021-02-11 08:01:43 -05:00
c583ad6dc4
Merge branch 'master' into charge_regulation2
2021-02-11 07:53:29 -05:00
6c2abf4739
update fix charge/regulation input example to follow LAMMPS conventions closer
2021-02-11 07:53:19 -05:00
60113a6ddf
Applied edits/optimizations suggested by Axel. Further simplifified/fixed MC acceptance equations, few clarifications to documentation.
2021-02-10 13:24:30 -06:00
5646714470
update example inputs and logfile for fix_modify energy yes/no changes, where needed
2021-02-09 11:01:34 -05:00
86b3e8ba2a
fix permisssions
2021-02-09 00:52:17 -05:00
