|
|
f17ac30875
|
Merge pull request #2590 from markc242/relres-update
New pair style lj/relres
|
2021-03-08 19:53:03 -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 |
|
|
|
eee08204c3
|
Merge branch 'master' into mliap_nn
|
2021-03-05 22:14:57 -05:00 |
|
|
|
502d05c88a
|
update reference log files for lj/relres
|
2021-03-05 17:54:00 -05:00 |
|
|
|
38586669f8
|
Removed compute*.dat and *v2 files
|
2021-03-04 19:03:11 -03:00 |
|
|
|
862a5ad2b6
|
Cleaned up names of PyTorch files
|
2021-03-03 12:07:45 -07:00 |
|
|
|
aa5da53b8a
|
more rearranging, tried to elimiante unnecessary name elements
|
2021-03-03 11:55:26 -07:00 |
|
|
|
abfc4465b0
|
Rearranged nn file locations and names
|
2021-03-03 11:38:05 -07:00 |
|
|
|
6c0c6ce3b0
|
example Ta06A using nn
|
2021-03-03 14:53:56 -03:00 |
|
|
|
b7367e713a
|
Update in.mliap.snap.nn.Cu
|
2021-03-03 14:09:03 -03:00 |
|
|
|
8f9520b4bb
|
Create log.Cu_nn
|
2021-03-03 13:39:26 -03:00 |
|
|
|
38d076e22e
|
Updating nn example and mliap .rst
|
2021-03-03 13:36:00 -03:00 |
|
|
|
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 |
|
|
|
e75f1f2f82
|
Merge branch 'master' into relres-update
|
2021-02-28 23:20:44 -05:00 |
|
|
|
175e6c964a
|
Documentation and examples updated according to @sjplimp request
|
2021-02-28 21:30:55 -05:00 |
|
|
|
1521c7a370
|
Merge pull request #2625 from yafshar/kim_citation
Updating the kim citation report to lammps conventions
|
2021-02-26 20:38:28 -05:00 |
|
|
|
335a6308d0
|
update kim query example log file
|
2021-02-26 13:04:29 -06:00 |
|
|
|
3d96d0a674
|
Fix wrong group name output in fix ave/chunk
|
2021-02-25 15:34:29 -05:00 |
|
|
|
c16064d493
|
update kim examples log files
|
2021-02-25 08:23:26 -06:00 |
|
|
|
992d0e13aa
|
Merge branch 'master' of github.com:lammps/lammps into pair-style-nnp
|
2021-02-24 23:37:21 +01:00 |
|
|
|
293ebad98f
|
Merge branch 'master' into kim_commands
|
2021-02-23 09:34:32 -05:00 |
|
|
|
ab05e9f5c1
|
update the log files for the kim command examples
|
2021-02-23 06:11:54 -06:00 |
|
|
|
d9941b1648
|
Update in.tiny_nylon.stabilized_variable_probability
|
2021-02-20 20:29:39 -05:00 |
|
|
|
4442f38bed
|
Inclusion of n2p2 interface files
- github.com/CompPhysVienna/n2p2 commit 2f05836
- example modified (less atoms)
|
2021-02-20 23:04:13 +01:00 |
|
|
|
039ed4c750
|
Fixing example input scripts with mode multi
|
2021-02-16 10:24:15 -07:00 |
|
|
|
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 |
|
|
|
389f8b040d
|
Testing examples
|
2021-02-12 20:09:28 -03:00 |
|
|
|
8f55701da8
|
adding 'kim query' command examples
|
2021-02-12 08:03:32 -06:00 |
|
|
|
12a9b6165a
|
remove old log files
|
2021-02-12 08:03:32 -06:00 |
|
|
|
10a48f18d0
|
update kim command examples
|
2021-02-12 08:03:21 -06:00 |
|
|
|
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 |
|
|
|
1e3b63c335
|
add demonstration of using r-RESPA with a FG/CG sites split
|
2021-02-09 10:15:42 -05:00 |
|
|
|
1cbb37b92c
|
clean up input and replace log with logs following LAMMPS conventions
|
2021-02-09 08:42:31 -05:00 |
|
|
|
9e25dff8b8
|
do not include generated files in git repo
|
2021-02-09 08:42:03 -05:00 |
|
|
|
69f5d840df
|
New pair style lj/relres
|
2021-02-09 07:29:38 -05:00 |
|
|
|
86b3e8ba2a
|
fix permisssions
|
2021-02-09 00:52:17 -05:00 |
|
|
|
1b48ac0eaf
|
Merge branch 'master' into collected-small-changes
|
2021-02-08 22:46:21 -05:00 |
|
|
|
82dc03ab3d
|
update examples and log files for cases affected by the fix_modify changes
|
2021-02-08 21:17:52 -05:00 |
|
|
|
d42a165ccf
|
Merge branch 'master' into collected-small-changes
|
2021-02-08 15:33:22 -05:00 |
|
|
|
ca1a5731e7
|
remove files left behind by accident
|
2021-02-08 12:32:27 -05:00 |
|
|
|
65a82bb585
|
Adding new example
|
2021-02-06 12:57:19 -07:00 |
|
