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4029 Commits

Author SHA1 Message Date
Axel Kohlmeyer a351977c59 update manual links that got broken when removing and renumbering a section 2017-07-20 12:25:42 -04:00
sjplimp fc36754ca2 Merge pull request #561 from v0i0/fix-airebo-various 
Fix Various AIREBO issues
 2017-07-13 13:10:42 -06:00
sjplimp 3a46c34c2f Merge pull request #574 from lammps/snap-virial 
changes to SNAP virial from Aidan
 2017-07-13 13:07:29 -06:00
sjplimp a3a0c9b144 Merge pull request #570 from akohlmey/collected-small-changes 
Collected small changes
 2017-07-13 11:26:47 -06:00
sjplimp e58bcd8b4a Merge pull request #568 from akohlmey/fix_gcmc_parallel_workaround 
Workaround for data corruption when using fix gcmc in parallel with shake or fix rigid
 2017-07-13 11:23:49 -06:00
sjplimp ef2f4980e9 Merge pull request #566 from akohlmey/compute_rdf_dynamic 
Dynamic group and normalization support for compute rdf
 2017-07-13 11:23:22 -06:00
sjplimp d3a45f6d50 Merge pull request #560 from aershadinia/master 
EES wall potential
 2017-07-13 11:22:47 -06:00
Steve Plimpton d0cc1dfbb8 changes to SNAP virial from Aidan 2017-07-13 11:19:35 -06:00
Axel Kohlmeyer c8939d8df6 clarify explanation of body style molecule in rigid fixes 2017-07-11 09:43:54 -04:00
Axel Kohlmeyer c9a0d38a3e mention restriction for use with fix shake or fix rigid in fix gcmc docs 2017-07-10 17:34:00 -04:00
Axel Kohlmeyer fe888e4622 add support for recomputing normalization factors and finite size correction during 2017-07-07 15:39:25 -04:00
Steve Plimpton 4339379948 patch 6Jul17 2017-07-06 13:58:26 -06:00
Axel Kohlmeyer 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
Axel Kohlmeyer 423e3b6389 integrate fix wall/ees and wall/region/ees into doc system 2017-07-06 14:45:51 -04:00
Abdoreza Ershadinia 8be6d5bfd8 Merged two doc files 2017-07-06 20:21:55 +09:00
Abdoreza Ershadinia a62eb43791 Delete "fix_wall_region_ees.txt" 2017-07-06 20:20:12 +09:00
Abdoreza Ershadinia 33be51af54 Deleted "fix wall/region/ees" doc file 2017-07-06 20:19:40 +09:00
Steve Plimpton ea4f16bd79 additional fix external hooks for calling programs 2017-07-05 10:01:19 -06:00
Abdo 92831f185b Merge branch 'master' of https://github.com/aershadinia/lammps 2017-07-05 23:23:09 +09:00
Markus Hoehnerbach 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
Steve Plimpton f670dba3d0 3rd variant of Fortran wrapper for DFTB+ calling LAMMPS 2017-07-03 14:24:16 -06:00
sjplimp 6fc0a94e87 Merge pull request #524 from martok/package-meamc 
Package USER-MEAMC
 2017-07-03 12:30:01 -06:00
Steve Plimpton e634c5a2de memory allocation bugfix for USER-INTEL pppm from M Brown 2017-07-03 08:53:53 -06:00
sjplimp 883b7aaa0e Merge pull request #557 from lammps/create-bonds 
add single options to create_bonds command
 2017-06-30 14:18:15 -06:00
Axel Kohlmeyer b445f8eadf spell-check new additions to create_bonds doc page 2017-06-30 14:59:08 -04:00
sjplimp 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
Steve Plimpton 711afe5062 add single options to create_bonds command 2017-06-30 11:30:43 -06:00
sjplimp b2b621a2e1 Merge pull request #547 from akohlmey/collected-bugfixes 
Collected small bugfixes and updates
 2017-06-30 11:08:02 -06:00
Axel Kohlmeyer f6faad335c update documentation for nb3/harmonic pair style according to e-mail to lammps-users 2017-06-30 11:37:18 -04:00
Axel Kohlmeyer d5921e9fb9 consolidate and update error message and read_data documentation for the updated read_data command 2017-06-29 16:30:49 -04:00
Andrew Jewett 38075455b6 new keywords for read_data: extra/X/per/atoms + changes to docs 2017-06-28 17:55:30 -07:00
Steve Plimpton 1370385c8c patch 23Jun17 2017-06-23 17:10:59 -06:00
Steve Plimpton 4fcbd58d5a doc page clarifications for CHARMM energy and dipole pre-factors 2017-06-23 15:54:14 -06:00
Axel Kohlmeyer 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
sjplimp 7a4a569859 Merge pull request #540 from lammps/neighrespa 
fix issue with rRESPA inner/middle neighbor lists
 2017-06-22 07:54:12 -06:00
Axel Kohlmeyer de3157f720 document new restrictions to CHARMM compatible dihedral styles 2017-06-21 19:31:40 -04:00
Steve Plimpton 1fc2eb1e3e fix issue with rRESPA inner/middle neighbor lists 2017-06-21 15:12:51 -06:00
Axel Kohlmeyer 1a77135ed6 whitespace cleanup in docs 2017-06-21 09:38:10 -04:00
Axel Kohlmeyer f45c7e1fb0 update fix ti/spring docs to reflect it is part of USER-MISC 2017-06-21 09:36:30 -04:00
Steve Plimpton 87c028ed02 patch 20Jun17 2017-06-20 12:06:02 -06:00
Axel Kohlmeyer 72a1364d85 Merge branch 'master' into package-meamc 2017-06-20 13:21:46 -04:00
Axel Kohlmeyer 50c9167913 small formatting correction in fix neb docs 2017-06-20 10:36:30 -04:00
Steve Plimpton d2610d9e7c minor changes to NEB doc pages and examples 2017-06-20 08:19:23 -06:00
Axel Kohlmeyer 9d3e34e492 add missing reference for lj/smooth/linear 2017-06-19 11:23:30 -04:00
Emile Maras 8988b692a3 modified the documentation, first and last freeend can have different spring constants 2017-06-19 16:30:42 +02:00
Steve Plimpton cd88b31450 same PR, also has cosmetic changes to new fix neb options 2017-06-16 17:02:05 -06:00
Steve Plimpton 9b9f6d6fe2 USER-INTEL upgrade from M Brown 2017-06-16 16:56:28 -06:00
sjplimp d3c90f3c14 Merge pull request #510 from akohlmey/collected-small-changes 
Collected small changes
 2017-06-15 11:12:14 -06:00
sjplimp 1a29048940 Merge pull request #531 from ohenrich/user-cgdna 
Affiliation Update for USER-CGDNA
 2017-06-15 08:54:52 -06:00
sjplimp 7227bc415d Merge pull request #526 from andeplane/vashishta_gpu 
Implemented pair style vashishta in GPU package
 2017-06-15 08:52:13 -06:00