d0cc1dfbb8
changes to SNAP virial from Aidan
2017-07-13 11:19:35 -06:00
5055b2ab7d
Merge remote-tracking branch 'upstream/master'
2017-07-11 20:04:26 +02:00
9c9f6933cd
final cleanup? min_modify options, quick documentation
2017-07-11 17:46:24 +02:00
c8939d8df6
clarify explanation of body style molecule in rigid fixes
2017-07-11 09:43:54 -04:00
c9a0d38a3e
mention restriction for use with fix shake or fix rigid in fix gcmc docs
2017-07-10 17:34:00 -04:00
fe888e4622
add support for recomputing normalization factors and finite size correction during
2017-07-07 15:39:25 -04:00
4339379948
patch 6Jul17
2017-07-06 13:58:26 -06:00
23925b3a57
update fix wall/ees and wall/region/ees file to conform more to common formatting
...
also fix some typos and formatting issues
2017-07-06 14:47:44 -04:00
423e3b6389
integrate fix wall/ees and wall/region/ees into doc system
2017-07-06 14:45:51 -04:00
8be6d5bfd8
Merged two doc files
2017-07-06 20:21:55 +09:00
a62eb43791
Delete "fix_wall_region_ees.txt"
2017-07-06 20:20:12 +09:00
33be51af54
Deleted "fix wall/region/ees" doc file
2017-07-06 20:19:40 +09:00
ea4f16bd79
additional fix external hooks for calling programs
2017-07-05 10:01:19 -06:00
92831f185b
Merge branch 'master' of https://github.com/aershadinia/lammps
2017-07-05 23:23:09 +09:00
7e42af18bc
Feature: AIREBO parametrize cutoff switching
...
In #514 it has been raised that the switching function that
ensures a smooth transition to the cutoff is only correct if
cutlj = 3.0. This patch gives users an opportunity to configure
the switching function together with the cutoff by specifying
the start of the transition region. Behaviour in the default case
remaing unchanged.
This allows users to specify larger cutoffs than 3 (which used to
have no effect) and get correct cutoff behaviour for values less
then 3.
2017-07-05 15:11:58 +02:00
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
...
Package USER-MEAMC
2017-07-03 12:30:01 -06:00
e634c5a2de
memory allocation bugfix for USER-INTEL pppm from M Brown
2017-07-03 08:53:53 -06:00
883b7aaa0e
Merge pull request #557 from lammps/create-bonds
...
add single options to create_bonds command
2017-06-30 14:18:15 -06:00
b445f8eadf
spell-check new additions to create_bonds doc page
2017-06-30 14:59:08 -04:00
b79044d4f6
Merge pull request #554 from jewettaij/master
...
Have extra/XXX/per/atom set by keyword to the read_data command
2017-06-30 11:47:46 -06:00
711afe5062
add single options to create_bonds command
2017-06-30 11:30:43 -06:00
b2b621a2e1
Merge pull request #547 from akohlmey/collected-bugfixes
...
Collected small bugfixes and updates
2017-06-30 11:08:02 -06:00
f6faad335c
update documentation for nb3/harmonic pair style according to e-mail to lammps-users
2017-06-30 11:37:18 -04:00
d5921e9fb9
consolidate and update error message and read_data documentation for the updated read_data command
2017-06-29 16:30:49 -04:00
38075455b6
new keywords for read_data: extra/X/per/atoms + changes to docs
2017-06-28 17:55:30 -07:00
1370385c8c
patch 23Jun17
2017-06-23 17:10:59 -06:00
4fcbd58d5a
doc page clarifications for CHARMM energy and dipole pre-factors
2017-06-23 15:54:14 -06:00
feb500b526
reword the kspace_modify fftbench keyword docs to reflect the current state (i.e. off by default) of code
2017-06-22 19:17:41 -04:00
7a4a569859
Merge pull request #540 from lammps/neighrespa
...
fix issue with rRESPA inner/middle neighbor lists
2017-06-22 07:54:12 -06:00
de3157f720
document new restrictions to CHARMM compatible dihedral styles
2017-06-21 19:31:40 -04:00
1fc2eb1e3e
fix issue with rRESPA inner/middle neighbor lists
2017-06-21 15:12:51 -06:00
1a77135ed6
whitespace cleanup in docs
2017-06-21 09:38:10 -04:00
f45c7e1fb0
update fix ti/spring docs to reflect it is part of USER-MISC
2017-06-21 09:36:30 -04:00
87c028ed02
patch 20Jun17
2017-06-20 12:06:02 -06:00
72a1364d85
Merge branch 'master' into package-meamc
2017-06-20 13:21:46 -04:00
50c9167913
small formatting correction in fix neb docs
2017-06-20 10:36:30 -04:00
d2610d9e7c
minor changes to NEB doc pages and examples
2017-06-20 08:19:23 -06:00
9d3e34e492
add missing reference for lj/smooth/linear
2017-06-19 11:23:30 -04:00
8988b692a3
modified the documentation, first and last freeend can have different spring constants
2017-06-19 16:30:42 +02:00
cd88b31450
same PR, also has cosmetic changes to new fix neb options
2017-06-16 17:02:05 -06:00
9b9f6d6fe2
USER-INTEL upgrade from M Brown
2017-06-16 16:56:28 -06:00
d3c90f3c14
Merge pull request #510 from akohlmey/collected-small-changes
...
Collected small changes
2017-06-15 11:12:14 -06:00
1a29048940
Merge pull request #531 from ohenrich/user-cgdna
...
Affiliation Update for USER-CGDNA
2017-06-15 08:54:52 -06:00
7227bc415d
Merge pull request #526 from andeplane/vashishta_gpu
...
Implemented pair style vashishta in GPU package
2017-06-15 08:52:13 -06:00
30177c4eae
Merge pull request #521 from pastewka/17_dump_nc
...
Updated NetCDF dump style (dump netcdf)
2017-06-15 08:47:29 -06:00
576b7f1d97
Merge pull request #519 from Pakketeretet2/USER-MANIFOLD-gaussian-bump
...
Some extensions/cleanup in USER-MANIFOLD
2017-06-15 08:46:55 -06:00
86369fec6b
Merge pull request #517 from akohlmey/select-rigid-reinit-option
...
Add `reinit` keyword to rigid body fixes
2017-06-15 08:46:29 -06:00
9a7207e34c
Merge pull request #511 from akohlmey/add-compute-cnp
...
Integrate compute cnp/atom contributed by Paulo Branicio (USC)
2017-06-15 08:38:05 -06:00
3c7417fb59
Merge pull request #497 from lammps/add-user-reaxc-omp
...
Add USER-OMP compatible OpenMP support to USER-REAXC
2017-06-15 08:24:03 -06:00
