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Reimplement constant acceleration groups
[alexxy/gromacs.git]
/
src
/
gromacs
/
mdtypes
/
inputrec.cpp
2021-10-29
Berk Hess
Reimplement constant acceleration groups
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2021-10-18
Andrey Alekseenko
Merge release-2021 into master
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2021-10-05
Sebastian Kehl
Uncapitalize sc-gapsys parameters in input.
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2021-10-05
Sebastian Kehl
Rename sc-sigma-LJ-gapsys to sc-gapsys-sigma-LJ.
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2021-10-05
Sebastian Kehl
Rename sc-scale-X-gapsys to sc-gapsys-scale-X.
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2021-10-05
Sebastian Kehl
Introduce explicit parameters for gapsys-sc.
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2021-10-05
Sebastian Kehl
Add gapsys softcore function.
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2021-09-23
Mark Abraham
Initialize t_inputrec properly
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2021-09-14
Andrey Alekseenko
Merge remote-tracking branch 'origin/release-2021'...
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2021-09-03
Paul Bauer
Add support for transformation pull coordinates
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2021-08-19
Andrey Alekseenko
Merge remote-tracking branch 'origin/release-2021'...
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2021-06-29
Paul Bauer
Merge branch release-2021 into master
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2021-05-19
Joe Jordan
Clean up some headers in mdlib
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2021-05-07
Paul Bauer
Merge branch release-2021 into merge-2021-into-master
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2021-03-22
Kevin Boyd
Clean up leaks in t_inputrec
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2021-03-11
Andrey Alekseenko
Disable GPU update in the presence of frozen atoms
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2021-03-11
Andrey Alekseenko
Properly check for frozen atoms when disabling GPU...
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2021-03-10
Paul Bauer
Make AWH parameters proper C++
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2021-03-05
Paul Bauer
Merge branch release-2020 into merge-2020-into-2021
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2021-03-04
Paul Bauer
Modernize AWH enumerations
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2021-02-22
Paul Bauer
Refactor md_enums
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2021-02-12
Mark Abraham
Merge branch release-2021 into master
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2021-02-09
Pascal Merz
Make temperature and pressure coupling enums enum classes
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2021-01-29
Mark Abraham
Merge branch release-2021
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2021-01-27
Pascal Merz
Remove constant acceleration groups
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2021-01-07
Paul Bauer
Merge branch release-2020 into merge-2020-into-2021
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2020-12-18
Mark Abraham
Merge branch release-2021
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2020-12-16
M. Eric Irrgang
Apply re-formatting to C++ in src/ tree.
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2020-11-24
Paul Bauer
Merge branch 'origin/release-2020' into merge-2020...
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2020-10-20
Paul Bauer
Merge branch 'origin/release-2020' into merge-release...
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2020-10-14
Mark Abraham
Fix string interpolation error
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2020-10-13
Joe Jordan
Fix segfault in pull reading
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2020-10-07
Paul Bauer
Merge branch 'origin/release-2020' into merge-release...
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2020-09-30
Berk Hess
Move computeSlowForces into stepWork
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2020-09-28
Giovanni Bussi
Fixed incorrect enum
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2020-09-13
Berk Hess
Decouple nsttcouple and nstpcouple from nstlist
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2020-08-31
Paul Bauer
Merge branch 'release-2020' into master
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2020-05-24
Kevin Boyd
Clean up grompp memory leaks in rotation and pull struc...
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2020-05-06
Paul Bauer
Merge branch 'origin/release-2020' into master
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2020-04-12
Mark Abraham
Finish removing ENCAD shifts and table generation
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2020-04-08
Mark Abraham
Fixes for clang-tidy-9
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2020-03-16
Christian Blau
Remove dysfunctional QMMM interface pt3
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2020-03-04
Paul Bauer
Merge branch release-2020 into master
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2020-02-28
Paul Bauer
Merge branch release-2019 into release-2020
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2020-02-03
Artem Zhmurov
Enable GPU update for supported cases of FEP
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2020-01-28
Paul Bauer
Merge branch origin/release-2020 into master
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2020-01-23
Magnus Lundborg
Minor cosmetic improvements in AWH
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2020-01-09
Artem Zhmurov
Make PBC type enumeration into PbcType enum class
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2020-01-09
Mark Abraham
Split lines with many copyright years
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2020-01-08
Roland Schulz
Merge release-2019 into release-2020
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2019-12-27
Paul Bauer
Merge origin/release-2019 into release-2020
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2019-11-29
Mark Abraham
Merge branch release-2019 into release-2020
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2019-11-20
Paul Bauer
Merge 'origin/release-2019' into release-2020
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2019-11-07
Paul Bauer
Apply clang-format to source tree
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2019-11-01
Berk Hess
Add haveEwaldSurfaceContribution to SimulationWorkload
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2019-10-29
Paul Bauer
Merge branch 'release-2019' into master
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2019-09-25
Szilárd Páll
Merge remote-tracking branch 'origin/release-2019'
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2019-09-24
Paul Bauer
Merge branch release-2019 into master
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2019-09-16
Berk Hess
Remove obsolete mdp option ns-type
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2019-08-22
Mark Abraham
Merge branch release-2019
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2019-08-16
Mark Abraham
Update testing matrices and fix warnings
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2019-08-01
Paul Bauer
Merge release-2019 into master
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2019-06-14
Paul Bauer
Merge branch release-2018 into release-2019
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2019-04-04
Paul Bauer
Fix segmentation fault with simulated annealing
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2019-04-02
Paul Bauer
Fix simulated annealing and add test
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2019-03-02
Mark Abraham
Merge branch release-2019
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2019-02-20
Paul Bauer
Merge branch 'release-2019' into master
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2019-02-04
Roland Schulz
Rename all source files from - to _ for consistency.
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2019-01-30
Mark Abraham
Merge remote branch release-2018 into release-2019
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2019-01-23
Roland Schulz
Merge release-2018 into release-2019
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2018-12-31
Paul Bauer
Merge branch release-2018 into release-2019
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2018-12-17
Paul Bauer
Merge branch release-2018 into release-2019
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2018-11-21
Paul Bauer
Merge branch release-2018 into release-2019
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2018-10-26
Mark Abraham
Merge branch release-2018 into release-2019
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2018-10-15
Magnus Lundborg
Enable output of average pull force and positions.
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2018-10-03
Magnus Lundborg
Allow using COM of previous step as PBC reference
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2018-10-01
Mark Abraham
Fix gcc-8 warnings about strings
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2018-09-27
Berk Hess
Move maxReferenceTemperature() to inputrec
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2018-08-29
Mark Abraham
Merge branch release-2018
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2018-08-24
Mark Abraham
Merge branch release-2018
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2018-08-18
Roland Schulz
readability-implicit-bool-conversion 2/2
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2018-08-18
Roland Schulz
readability-implicit-bool-conversion 1/2
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2018-08-08
Roland Schulz
Fix part of old-style casting
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2018-08-05
Mark Abraham
Reform enforced rotation working data
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2018-07-10
Roland Schulz
Clang warnings: unreachable
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2018-07-04
Roland Schulz
Merge release-2018 into master
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2018-06-23
Roland Schulz
clang-tidy: Enable most bugprone checks
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2018-05-03
Mark Abraham
Merge branch release-2018
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2018-04-13
Mark Abraham
Merge branch release-2018
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2018-03-28
Mark Abraham
Merge branch release-2018
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2018-03-20
Mark Abraham
Merge branch release-2016 into release-2018
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2018-03-16
Aleksei Iupinov
Restore the lost mc_temp check in grompp
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2018-03-06
Mark Abraham
Merge branch release-2018
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2018-02-27
Aleksei Iupinov
Merge branch 'release-2018'
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2018-02-16
Mark Abraham
Merge branch release-2016 into release-2018
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2018-02-16
Mark Abraham
Merge branch release-2018 into master
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2018-02-14
Mark Abraham
Merge branch release-2016 into release-2018
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2018-02-09
Mark Abraham
Merge branch release-2018
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2018-02-08
Mark Abraham
Merge branch release-2016 into release-2018
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2018-02-08
Aleksei Iupinov
Merge branch 'release-2018' into master
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biod.pnpi.spb.ru / alexxy / gromacs.git / history