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History Graph
Commit | Author | Details | Committed | ||||
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0eb7fbf34d23 | Steve Plimpton | tweaks to new USER-DPD docs | Oct 11 2016 | ||||
8540a9f038dd | Axel Kohlmeyer | Version 11 Oct 2016 | Oct 11 2016 | ||||
2f07a627a27d | Tim Mattox | Forgot to remove my call to reset_dt() | Oct 11 2016 | ||||
559637f4bcae | Tim Mattox | USER-DPD Bugfix: reset_dt() is not called when I thought it should be called. | Oct 11 2016 | ||||
fbf7df14b55f | sjplimp/GitHub | Merge pull request #212 from timattox/USER-DPD_fix_eos_atom_style_checks | Oct 11 2016 | ||||
6f1162927a78 | sjplimp/GitHub | Merge pull request #207 from timattox/USER-DPD_new_VV_for_DPD | Oct 11 2016 | ||||
803dc57bfa23 | sjplimp/GitHub | Merge pull request #214 from akohlmey/make-no-lib-no-mpiio | Oct 11 2016 | ||||
3e8e2911cc15 | sjplimp/GitHub | Merge pull request #213 from akohlmey/improper-virial-bugfixes | Oct 11 2016 | ||||
04f5eadcf14a | Steve Plimpton | added LAST option to dump_modify thresh, more restart info printed out to screen | Oct 11 2016 | ||||
b00b40bccdfd | Axel Kohlmeyer | make no-lib should also remove MPIIO and USER-LB packages | Oct 11 2016 | ||||
ef079ae4eb87 | Axel Kohlmeyer | bugfix for AngleAngle term in CLASS2 impropers by Ivan A. Strelnikov, ICP RAS | Oct 11 2016 | ||||
bb0bfd508b2f | Axel Kohlmeyer | Merge branch 'master' into improper-virial-bugfixes | Oct 11 2016 | ||||
e70d530c46ed | sjplimp/GitHub | Merge pull request #203 from rbberger/txt2rst-external-link-fix | Oct 10 2016 | ||||
ed8cc827137c | sjplimp/GitHub | Merge pull request #211 from akohlmey/add-respa-to-fix-flow-gauss | Oct 10 2016 | ||||
27dac0246604 | sjplimp/GitHub | Merge pull request #209 from akohlmey/static-double-deallocation-workaround | Oct 10 2016 | ||||
467bcad0a04e | sjplimp/GitHub | Merge pull request #204 from rbberger/fix-user-omp | Oct 10 2016 | ||||
a2b084006467 | Tim Mattox | USER-DPD: Add atom_style compatibility checks in fix_eos_*.cpp files. | Oct 10 2016 | ||||
144e6a809157 | Axel Kohlmeyer | whitespace cleanup | Oct 10 2016 | ||||
72ac0734123f | Steven Strong/Axel Kohlmeyer | edited documentation | Oct 10 2016 | ||||
49c45ab03b6f | Steven Strong/Axel Kohlmeyer | edited documentation | Oct 10 2016 | ||||
c2cd43994412 | Steven Strong/Axel Kohlmeyer | first draft of documentation for respa | Oct 10 2016 | ||||
e96ebb29bc59 | Steven Strong/Axel Kohlmeyer | adjusted default respa level to be outermost | Oct 10 2016 | ||||
3ce178d43f9d | Steven Strong/Axel Kohlmeyer | now understand how respa works in lammps | Oct 10 2016 | ||||
23781d6ec9a6 | Steven Strong/Axel Kohlmeyer | added respa to fix_flow_gauss, not fully understood yet | Oct 10 2016 | ||||
fca6d721c035 | Axel Kohlmeyer | completed synchronization with non-threaded version | Oct 10 2016 | ||||
dd192ca7ea15 | Axel Kohlmeyer | whitespace cleanup | Oct 10 2016 | ||||
683689c80807 | Axel Kohlmeyer | revert to previous style conventions for size_t constants | Oct 8 2016 | ||||
e01e90eb965c | Axel Kohlmeyer | workaround for double free issue when using USER-COLVARS with lammps code… | Oct 8 2016 | ||||
9507a786f013 | Tim Mattox | USER-DPD: whitespace and indentation fixes | Oct 7 2016 | ||||
9789f047d78e | Tim Mattox | USER-DPD: update the USER/dpd examples and their reference outputs | Oct 7 2016 | ||||
e27ed6c94a2e | Tim Mattox | USER-DPD: Added support to use VV integrator with USER-DPD if desired. Includes… | Oct 7 2016 | ||||
615a2da044a3 | Richard Berger | Migrate changes from GRANULAR to USER-OMP | Oct 7 2016 | ||||
7f3a7c5cbe5e | Richard Berger | Fix broken link | Oct 7 2016 | ||||
e78b4267b7c2 | Richard Berger | Fix issue with external links containing anchors | Oct 7 2016 | ||||
13b6eb1bae6c | Axel Kohlmeyer | Version 6 Oct 2016 | Oct 7 2016 | ||||
e9fed8092893 | sjplimp/GitHub | Merge pull request #202 from akohlmey/doc-formatting-fixes | Oct 6 2016 | ||||
54fc194e5b33 | sjplimp/GitHub | Merge pull request #199 from akohlmey/small-changes | Oct 6 2016 | ||||
b3d2fb91bb6c | Steve Plimpton | new fix wall/gran/region command, REBO bug fix, new example log files | Oct 6 2016 | ||||
19984c9bd17c | Axel Kohlmeyer | Revert "bugfix for AngleAngle term in CLASS2 impropers by Ivan A. Strelnikov… | Oct 6 2016 | ||||
f92618a33b74 | Axel Kohlmeyer | Revert "bugfix for virial tally for improper style umbrella from Steven… | Oct 6 2016 | ||||
887981cfaa29 | Axel Kohlmeyer | bugfix for virial tally for improper style umbrella from Steven Vandenbrande (U… | Oct 6 2016 | ||||
0b5d71537a8b | Axel Kohlmeyer | collected documentation updates and corrections from LAMMPS-ICMS | Oct 6 2016 | ||||
c2134575508a | sjplimp/GitHub | Merge pull request #197 from giacomofiorin/colvars_2016-10-05 | Oct 6 2016 | ||||
0f45cd61a542 | sjplimp/GitHub | Merge pull request #196 from akohlmey/charmm-cmap-updates | Oct 6 2016 | ||||
493873fb933d | Steve Plimpton | clean up doc src | Oct 6 2016 | ||||
60a031ebacef | Axel Kohlmeyer | Merge branch 'USER-DPD_pair_exp6_rx_mathfix' of https://github. | Oct 6 2016 | ||||
27e76a70b9d7 | Axel Kohlmeyer | Merge branch 'USER-DPD_hybrid_atom_bugfix' of https://github. | Oct 6 2016 | ||||
e1e9a5c12604 | Tim Mattox | USER-DPD: math corrections in pair_exp6_rx.cpp (by Jim Larentzos) | Oct 6 2016 | ||||
d31121b18cde | Tim Mattox | USER-DPD: bugfix in unpack_comm_hybrid(); now works with hybrid atom style | Oct 6 2016 | ||||
0853cdbe6f69 | Axel Kohlmeyer | update reference data files for updated/corrected clayff parameters | Oct 6 2016 | ||||
83bcdb6a5053 | Axel Kohlmeyer | bugfix for AngleAngle term in CLASS2 impropers by Ivan A. Strelnikov, ICP RAS | Oct 6 2016 | ||||
22ce6718048b | Axel Kohlmeyer | improved whitespace handling in msi2lmp for force fields and topologies | Oct 6 2016 | ||||
4921dc18a058 | Axel Kohlmeyer | bugfix for virial tally for improper style umbrella from Steven Vandenbrande (U… | Oct 6 2016 | ||||
d133167bf676 | Axel Kohlmeyer | Merge branch 'master' of https://github.com/albapa/lammps into small-changes | Oct 6 2016 | ||||
8ea063378eac | A Bartok-Partay | add NETCDF libs (as defined in QUIP) to the linking line if QUIP was built with… | Oct 6 2016 | ||||
fd16118cbb22 | A Bartok-Partay | removed dump_modify command | Oct 6 2016 | ||||
f9f955d5b5d0 | Axel Kohlmeyer | update include statement format | Oct 6 2016 | ||||
d80a9def1772 | Axel Kohlmeyer | Version 5 Oct 2016 | Oct 6 2016 | ||||
d7d321a51249 | Axel Kohlmeyer | some more updates to the README file to reflect the inclusion of the CMAP… | Oct 6 2016 | ||||
8809a603fb2d | Giacomo Fiorin | Colvars update: issue a warning that cannot be ignored regarding total forces | Oct 6 2016 | ||||
969d3cf4b0c4 | Giacomo Fiorin | Colvars update: make ABF check that the colvar isn't using already… | Oct 6 2016 | ||||
326fdf2cf13a | Axel Kohlmeyer | added 1GB1 example from Robert Latour and update 1AC7 example files | Oct 6 2016 | ||||
f32819dd1086 | Axel Kohlmeyer | added tweak to write out the command line used for the conversion to the… | Oct 6 2016 | ||||
c07a01c661d6 | Axel Kohlmeyer | import updated README file for charmm2lammps.pl with CMAP support | Oct 6 2016 | ||||
02bfa898eeb1 | Steve Plimpton | adjustments to balancing weights and factors, also XOR op for formulas, if… | Oct 5 2016 | ||||
030df745bc57 | sjplimp/GitHub | Merge pull request #193 from akohlmey/eam-bugfix | Oct 5 2016 | ||||
6a9721193268 | sjplimp/GitHub | Merge pull request #192 from rbberger/python-interface-bugfix | Oct 5 2016 | ||||
c46be7db625e | Steve Plimpton | changes to imbalance weight factors | Oct 5 2016 | ||||
4381db846bcb | Axel Kohlmeyer | correct the bug discovered by stan due to uninitialized scale factors for… | Oct 4 2016 | ||||
e2caf5c10577 | Richard Berger | Fix code path which allows passing a C++ ptr to PyLammps | Oct 4 2016 | ||||
11c2892e54cf | Steve Plimpton | Merge branch 'restrict-weights-and-weight-factors' of https://github. | Oct 4 2016 | ||||
91be47a0d084 | Richard Berger | Revert type checking commit from July | Oct 4 2016 | ||||
ab92529b1953 | sjplimp/GitHub | Merge pull request #191 from akohlmey/updated-charmm2lammps | Oct 4 2016 | ||||
e07936277635 | sjplimp/GitHub | Merge pull request #190 from akohlmey/small-bufixes-and-enhancements | Oct 4 2016 | ||||
c3ff8812b34d | Steve Plimpton | added XOR operator to variable command | Oct 4 2016 | ||||
03766dbda76f | Axel Kohlmeyer | apply bugfix for MEAM provided by Wolfgang Verestek on lammps-users | Oct 3 2016 | ||||
6e719f2d9469 | Axel Kohlmeyer | remove trailing whitespace | Oct 3 2016 | ||||
45d2cc28951d | Axel Kohlmeyer | permission update for ch2lmp tool folder | Oct 3 2016 | ||||
690f91300b63 | Axel Kohlmeyer | rebuild charmm2lammps example output files with updated tools | Oct 3 2016 | ||||
3b94627dfea5 | Axel Kohlmeyer | properly handle -nohints flag, make -cmap flag take version as option. step… | Oct 3 2016 | ||||
c2e11dffa2eb | Axel Kohlmeyer | import updated charmm2lammps.pl script from Rober Latour | Oct 3 2016 | ||||
1985db4fb152 | Axel Kohlmeyer | correct designation of meam supporting USER-OMP and meam/spline not | Oct 2 2016 | ||||
a3e05a2bac7d | Axel Kohlmeyer | permission cleanup | Oct 1 2016 | ||||
035279de8762 | Axel Kohlmeyer | correct logic bug in bufix for fix tmd | Oct 1 2016 | ||||
be4734bdce03 | Axel Kohlmeyer | Version 30 Sep 2016 | Sep 30 2016 | ||||
e2c7acabac53 | sjplimp/GitHub | Merge pull request #187 from akohlmey/colvars-update-2016-09-30 | Sep 30 2016 | ||||
91edee25302a | sjplimp/GitHub | Merge pull request #186 from akohlmey/small-bugfixes | Sep 30 2016 | ||||
b9d0f96a1923 | Steve Plimpton | change purge target in Makefile, also fixed one issue with Make.py | Sep 30 2016 | ||||
d45e333f7c47 | Axel Kohlmeyer | restrict choice of weight factors and guarantee that weights are >= 0.001 | Sep 30 2016 | ||||
5bb85b482d71 | Axel Kohlmeyer | remove unused variable | Sep 30 2016 | ||||
d4b074d85b68 | Axel Kohlmeyer | enable dynamic groups for fix dt/reset | Sep 30 2016 | ||||
6d200061ca64 | Axel Kohlmeyer | update colvars library to version 2016-09-30 | Sep 30 2016 | ||||
cb7bd2799e7e | Axel Kohlmeyer | flag header as C++ to emacs | Sep 30 2016 | ||||
4337f2c240d7 | Axel Kohlmeyer | include charmm22 and charmm36 cmap files and include date added signature | Sep 30 2016 | ||||
0eeb24073051 | Axel Kohlmeyer | whitespace cleanup, fix bug in looking for empty strings, improve read… | Sep 30 2016 | ||||
c88acc961340 | Axel Kohlmeyer | make reader for target geometry file more resilient | Sep 30 2016 | ||||
f7b5afee82a1 | sjplimp/GitHub | Merge pull request #184 from akohlmey/dynamic-groups-for-respa | Sep 29 2016 | ||||
a315dcda9b84 | Axel Kohlmeyer | remove dead code | Sep 29 2016 | ||||
f6c77c3aba63 | Axel Kohlmeyer | support dynamic groups with run style respa | Sep 29 2016 | ||||
2551619b074d | Axel Kohlmeyer | Version 29 Sep 2016 | Sep 29 2016 |
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