7d0d701eaf
add reference outputs for QUIP/GAP example
2017-07-28 16:05:16 -04:00
85120842dd
update QUIP examples to closer match typical LAMMPS examples
2017-07-28 15:20:33 -04:00
1ddace4dba
Merge pull request #595 from libAtoms/idces2quip
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Add a (contrived) molecular example for USER-QUIP
2017-07-24 08:55:03 -06:00
1afab981b0
Clarified some points in in.molecular example
2017-07-22 14:40:33 +01:00
1af937e99d
Update in.molecular
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- expand comments to provide more details on the choice of exclusion settings
- comment out dump file generation
2017-07-21 22:00:29 -04:00
4e0a249e27
Add a (contrived) molecular example for USER-QUIP
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This example showcases the use of different 'special_bonds' settings for
different pair styles, so quip gets all the bonded neighbours but lj can
exclude them if it needs to.
The results have been checked against a pure quip implementation of the
potential; the expected lammps output is included.
DISCLAIMER: This example mixes parameters for methane and silane and is
NOT intended to be a realistic representation of either system.
2017-07-22 01:33:15 +01:00
1c92eecea7
move updated gauss_flow example to the correct folder
2017-07-14 14:01:41 -04:00
4d4c03a1e4
restore gaussian flow example that was lost. tweak input to make it usable for comparing
2017-07-14 12:33:40 -04:00
d3a45f6d50
Merge pull request #560 from aershadinia/master
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EES wall potential
2017-07-13 11:22:47 -06:00
7193fffe0d
make example input / output conform with LAMMPS conventions (no dump files, no log command) and update reference outputs
2017-07-06 16:08:25 -04:00
47649ff50f
some edits to make examples more illustrative.
2017-07-06 15:35:06 +09:00
d451dbb1a0
adjust EES wall input example to print out some thermodynamic info that can be used for testing
2017-07-05 13:54:56 -04:00
8e279d4ec8
Examples moved
2017-07-05 23:16:42 +09:00
b0ddabbcde
update examples for fix filter/corotate to comply with new CHARMM restrictions
2017-06-22 00:19:21 -04:00
1a29048940
Merge pull request #531 from ohenrich/user-cgdna
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Affiliation Update for USER-CGDNA
2017-06-15 08:54:52 -06:00
0a6b3f8790
Merge pull request #527 from dstelter92/master
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Added compute_scalar to fix_grem
2017-06-15 08:54:22 -06:00
a4bc233d86
Merge pull request #525 from akohlmey/user-tally-refactor
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Refactoring of USER-TALLY computes to handle sparse/hybrid system for many processors plus bugfixes
2017-06-15 08:51:24 -06:00
c98bb7fa5f
Corrected minor bug in utility script
2017-06-15 12:57:44 +01:00
77ca68a2b4
Changed affiliation
2017-06-15 12:52:19 +01:00
e7634a44f4
updated thermo_modify in example
2017-06-14 13:11:54 -04:00
3214d639aa
removed unneeded .gitignore
2017-06-14 12:26:52 -04:00
0ad66ecb89
Added compute_scalar to fix_grem for easier output managment, updated example to show use
2017-06-14 12:18:22 -04:00
7a05d87f7c
update USER-TALLY examples
2017-06-12 22:20:36 -04:00
2b3c124e61
add example input for compute cnp/atom
2017-05-31 00:43:53 -04:00
35e92733e9
import multi-element compatible pair style edip as edip/multi
2017-05-16 17:40:59 -04:00
7c3b8e014c
rename some USER/misc dirs
2017-05-11 10:15:28 -06:00
d7f54464c6
Merge pull request #474 from rbberger/dump_vtk_fixes
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Various dump vtk fixes
2017-05-11 09:25:42 -06:00
deff6ffaac
Merge pull request #466 from DallasTrinkle/meam-spline-multicomponent
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Meam spline multicomponent
2017-05-11 09:22:25 -06:00
4ecf876a64
Added two examples of using the VTK dump style
2017-05-10 19:52:00 -04:00
d0da0639f0
add a couple of simple example single/multi-elment inputs for meam/spline pair styles
2017-05-09 15:51:59 -04:00
addd87c0f7
new Section package and start doc pages and build scripts
2017-05-04 11:22:20 -06:00
949d61e01e
rename examples folder for USER-CGSDK package
2017-04-26 19:26:27 -04:00
604afebf6f
Update to oxDNA2
2017-03-28 18:22:02 +01:00
8afed61db1
Upgrade to oxDNA2
2017-03-28 18:16:36 +01:00
568b67eee9
include citation for reference paper into pair style momb
2017-03-23 12:00:53 -04:00
865b41e201
make pair style momb example follow LAMMPS conventions more closely
2017-03-23 11:50:10 -04:00
02e65900e6
add example log file generated from 17Nov16 version of lammps, make minimize and run short in system.in
2017-03-23 11:03:00 -04:00
1075be7eca
rename zhou to momb in examples
2017-03-23 10:18:15 -04:00
43f27250b5
Merge branch 'add-pair-zhou' of https://github.com/tonnamb/lammps into pull-417
2017-03-22 14:05:16 -04:00
7435084375
Verified oxDNA with modified nucleotide layout
2017-03-22 15:59:10 +00:00
5c39dfd740
re-ran example with fixed exchanges
2017-03-20 09:22:09 -04:00
d04ea8653d
add examples for pair_zhou
2017-03-18 21:21:25 -04:00
bed288339e
simplify and shorten examples for fix filter/corotate and combine into a single folder
2017-03-16 15:02:50 -04:00
8f37285b05
UPLOAD examples
2017-03-16 21:12:10 +09:00
ef72145540
Readme for examples
2017-03-16 21:10:41 +09:00
0d8f74f0c5
Merge branch 'filter_corotate' of https://github.com/lukin17/lammps into pull-416
2017-03-15 18:54:41 -04:00
c3ce3747e0
Added fix filter/corotate.
2017-03-15 11:34:01 +01:00
7a75cd111c
Minor updates in documentation and setup tool, merge before upgrade to oxDNA2
2017-03-14 11:39:09 +00:00
23b8287933
Updated documentation and simple setup tool
2017-03-14 11:36:44 +00:00
920641bbff
Merge pull request #399 from rbberger/docs_spelling_fixes
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Correct spelling errors in documentation
2017-03-07 09:47:22 -07:00
