d6357420ae
propagate global package installation bugfix to explicit package scripts
2017-04-07 15:29:56 -04:00
394e9b42b0
new CHARMM pair styles with force swithing/shifting
2017-03-24 13:53:07 -06:00
568b67eee9
include citation for reference paper into pair style momb
2017-03-23 12:00:53 -04:00
343c9eda82
change zhou to momb in src/USER-MISC/README
2017-03-23 10:24:13 -04:00
df8dbec676
rename pair_zhou to pair_momb in src and change class name from PairZhou to PairMomb
2017-03-23 10:22:49 -04:00
daae76c465
Add names Tonnam and Ya to README
2017-03-22 15:59:00 -04:00
1ea9a14121
Add Tonnam and Ya names
2017-03-22 15:55:34 -04:00
dc1d93a491
some more whitespace cleanup
2017-03-22 15:08:09 -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
5b842f0010
Teff and exchange bugfix, as per Greg Dignon to match python examples
2017-03-20 09:15:48 -04:00
2ab77caa8b
adapt to LAMMPS coding style
2017-03-18 21:01:40 -04:00
da81531906
move pair_zhou to USER-MISC and update USER-MISC/README
2017-03-18 20:54:12 -04:00
1995f434f3
fix some more code formatting issues, add newline at EOF
2017-03-16 14:24:28 -04:00
bdb7669e27
Fixed coding style.
2017-03-16 09:44:07 +01:00
c3ce3747e0
Added fix filter/corotate.
2017-03-15 11:34:01 +01:00
2ef713ea1b
restore incorrect change due to spell checking in fix imd
2017-03-08 16:40:16 -05:00
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
4af6557568
Merge pull request #394 from jaapkroe/kolmogorov-crespi
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Added Kolmogorov-Crespi potential
2017-03-07 09:46:08 -07:00
3a054d1a82
Fix more typos in src files
2017-03-07 00:55:01 -05:00
7dd60f9737
Fix typos in src files
2017-03-05 21:03:40 -05:00
8a0e44db83
updated documentation and ev_tally
2017-03-01 16:13:44 +01:00
3605208a45
add a few more missing details for integrating pair style kolmogorov/crespi/z
2017-02-28 11:16:27 -05:00
323570c920
added jpg for kolmogorov-crespi-z equations and fixed hybrid/overlay check in source
2017-02-28 15:39:01 +01:00
df13a7a003
email added
2017-02-28 15:12:35 +01:00
a1b40b902d
Added Kolmogorov-Crespi potential
2017-02-28 14:59:13 +01:00
a18b4ef4b0
update AGNI potential for Al, reference runs and output and citation
2017-02-24 15:33:13 -05:00
1cd4c48ccc
new SNAP potential for W
2017-02-21 15:49:21 -07:00
0068ef5616
added molecule option to compute group/group command
2017-02-10 09:25:32 -07:00
c52a26382f
Merge pull request #339 from akohlmey/fixes-for-srp-example
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Fixes for srp example
2017-01-17 09:36:28 -07:00
83408b195f
Merge pull request #342 from epfl-cosmo/ipi-multiinit-bug
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Bugfix in the fix_ipi initialization - prevents multiple open_socket calls
2017-01-17 09:14:03 -07:00
0a2b78acb8
rather than adjusting the communication cutoff, we just print out the minimum value needed and error out
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i suspect, this communication cutoff adjustment was included into the code before it was possible to separately set it via comm_modify. stopping with an error message printing the needed/current value is cleaner, in keeping with other modules in LAMMPS and much less problematic.
2017-01-16 15:47:02 -05:00
f3a82f454e
Included a flag to prevent multiple open_socket calls if run is included multiple times in the LAMMPS input
2017-01-16 08:42:23 +01:00
5821fe8dd5
correct out-of-bounds accesses
2017-01-14 17:06:23 -05:00
e8e03dd440
Updated the reference for the flow/gauss method, the new reference is much more comprehensive
2017-01-12 23:44:33 -05:00
94c4f8fe5f
add authorship attribution
2016-12-28 17:03:37 -05:00
aa146e9b38
Moved fix_nvk to USER-MISC, updated documentation to reflect move
2016-12-28 19:06:35 +01:00
789e62388f
simplify code
2016-11-29 09:03:53 -05:00
7d098bff90
update format
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(cherry picked from commit 2597185afb
2016-11-29 09:01:36 -05:00
1d970d3cdf
dihedral_nharmonic: added writing coefficient by write_data
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(cherry picked from commit 618f5c6aa5
2016-11-29 09:01:36 -05:00
5ff5bc2a6c
avoid issues detected by coverity scan
2016-11-28 21:34:35 -05:00
df46b9aa38
rename compute pressure/grem to compute PRESSURE/GREM
2016-11-22 15:25:59 -05:00
41907d3110
Merge pull request #285 from akohlmey/fix-ipi-update
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update for fix ipi from michele ceriotti
2016-11-22 08:48:27 -07:00
b95f255af4
small changes to temper/grem commands
2016-11-22 08:47:44 -07:00
d7b542101a
Merge pull request #283 from akohlmey/grem-feature
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gREM generalized replica exchange feature for USER-MISC
2016-11-22 08:15:35 -07:00
0ffa50f8e8
tweaked author syntax
2016-11-22 08:15:13 -07:00
7893215964
small comment/whitespace tweak
2016-11-21 12:46:43 -05:00
dab232c542
modified temper_grem name to fit conventions, re-ran example to match
2016-11-21 12:02:17 -05:00
87a5a35bad
A tiny bugfix for the reset flag, and a brief explanation of the changes
2016-11-20 00:44:23 +01:00
176cde8ed3
minor cleanups
2016-11-18 15:36:38 -05:00
2862c20815
Merge branch 'master' into grem-feature
2016-11-18 14:51:46 -05:00
