dd49d54889
new SNAP potentials and examples
2017-09-20 08:54:30 -06:00
ac897ea645
LATTE package doc update and some small code changes
2017-09-19 16:27:25 -06:00
5f1842829e
activate virial contribution in fix lb/rigid/pc/sphere by default and protect virial computation with evflag
2017-09-17 21:10:41 -04:00
2f6be88c4a
Merge remote-tracking branch 'origin/master' into exaalt
2017-09-08 07:04:12 -06:00
7b1542a0ba
merging stable and exaalt branches into exaaltstable
2017-09-07 16:31:50 -06:00
4161868bcf
Merge pull request #640 from ohenrich/user-cgdna
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USER-CGDNA - sequence-dependent stacking and h-bonding strength
2017-09-06 08:52:05 -06:00
b170606052
Merge pull request #620 from amilumas/master
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Temper_NPT
2017-09-05 10:08:55 -06:00
12fe614ddf
Added sequence-dependent stacking and base-pairing strength
2017-09-05 10:48:38 +01:00
4d2ed30b35
add reference outputs to temper/npt example
2017-08-31 14:13:02 -04:00
f3dda30f8e
fully integrate temper/npt command into manual
2017-08-31 13:53:40 -04:00
a5b65c1af4
Mods for extra/special/per/atom and add toluene
2017-08-31 15:03:04 +02:00
6a4bbddb3b
Add files via upload
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data file for example
2017-08-28 14:56:37 -04:00
2add18e013
Create in.temper_npt
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example for temper/npt
2017-08-28 14:55:43 -04:00
f945d4567d
new USER-MESO package
2017-08-18 17:33:42 -06:00
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
da7a5f55d3
Merge branch 'kim-install' into install-and-docs-reviewed
2017-07-26 19:32:55 -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
b1b399d5c3
update readme for examples
2017-07-21 15:06:15 -04:00
59db5f6a17
update of Fortran-DFTB interface to be compatible with fix msst
2017-07-20 14:40:35 -06:00
3cd597e948
Merge pull request #585 from akohlmey/make-py-manual-cleanup
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Make.py removal and manual cleanup
2017-07-20 12:05:04 -06:00
bdd2f3a6b2
remove references to Make.py and USER-CUDA
2017-07-20 12:25:42 -04:00
49b4cf9a77
remove references to Make.py and USER-CUDA
2017-07-18 13:24:32 -04:00
d9186c8fde
Revert "use neighbor list exclusions instead of a zero cutoff"
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This reverts commit bbb4d63db9
2017-07-18 01:17:34 -04:00
296e572e69
better Install.py script for KIM from Ryan Elliott
2017-07-14 16:25:16 -06:00
bbb4d63db9
use neighbor list exclusions instead of a zero cutoff
2017-07-14 14:52:08 -04:00
1c92eecea7
move updated gauss_flow example to the correct folder
2017-07-14 14:01:41 -04:00
14f1d646ad
provide working examples for all four peridynamics models and reference outputs
2017-07-14 13:46:19 -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
9988030409
Merge pull request #563 from akohlmey/airebo-example
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Add AIREBO and AIREBO-M example input deck
2017-07-13 13:12:30 -06:00
a3a0c9b144
Merge pull request #570 from akohlmey/collected-small-changes
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Collected small changes
2017-07-13 11:26:47 -06:00
e58bcd8b4a
Merge pull request #568 from akohlmey/fix_gcmc_parallel_workaround
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Workaround for data corruption when using fix gcmc in parallel with shake or fix rigid
2017-07-13 11:23:49 -06:00
d3a45f6d50
Merge pull request #560 from aershadinia/master
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EES wall potential
2017-07-13 11:22:47 -06:00
ddc9621325
remove absolutely last reference to xmovie
2017-07-11 18:30:41 -04:00
92395e9bb4
disallow MC moves with fix rigid and fix shake active. update examples and add shake example
2017-07-10 17:19:37 -04:00
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
fa469ae1d0
add polyethylene airebo example for future reference
2017-07-05 17:44:18 -04:00
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
f670dba3d0
3rd variant of Fortran wrapper for DFTB+ calling LAMMPS
2017-07-03 14:24:16 -06:00
6fc0a94e87
Merge pull request #524 from martok/package-meamc
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Package USER-MEAMC
2017-07-03 12:30:01 -06:00
db73eca29f
correct example inputs for recent changes to create_bonds command
2017-07-03 11:43:55 -04:00
1fff30af90
update or create example outputs for meam and meam/c
2017-06-30 15:30:06 -04:00
b0ddabbcde
update examples for fix filter/corotate to comply with new CHARMM restrictions
2017-06-22 00:19:21 -04:00
72a1364d85
Merge branch 'master' into package-meamc
2017-06-20 13:21:46 -04:00
d2610d9e7c
minor changes to NEB doc pages and examples
2017-06-20 08:19:23 -06:00
