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Add TNG to trjconv doc and more details about TNG selections.
[alexxy/gromacs.git]
/
docs
/
user-guide
/
2021-11-03
Andrey Alekseenko
Disable fastmath with OpenCL on Intel devices
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commitdiff
2021-10-29
Berk Hess
Reimplement constant acceleration groups
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commitdiff
2021-10-21
Berk Hess
Improve AWH bias sharing documentation
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commitdiff
2021-10-18
Andrey Alekseenko
Merge release-2021 into master
tree
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commitdiff
2021-10-05
Berk Hess
Make AWH bias sharing more flexible
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commitdiff
2021-10-05
Sebastian Kehl
Uncapitalize sc-gapsys parameters in input.
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commitdiff
2021-10-05
Sebastian Kehl
Update documentation with changed sc-gapsys parameter...
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commitdiff
2021-10-05
Sebastian Kehl
Update user-guide and reference manual.
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commitdiff
2021-09-29
Dmitry Morozov
Activate QMMM MDModule
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commitdiff
2021-09-27
Berk Hess
Use term "collective variable" in manual
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commitdiff
2021-09-14
Andrey Alekseenko
Merge remote-tracking branch 'origin/release-2021'...
tree
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commitdiff
2021-09-13
Mark Abraham
Fix issues from downstream patches and suppressions
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commitdiff
2021-09-03
Paul Bauer
Add support for transformation pull coordinates
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commitdiff
2021-08-19
Andrey Alekseenko
Merge remote-tracking branch 'origin/release-2021'...
tree
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commitdiff
2021-08-17
Andrey Alekseenko
Random cosmetic fixes
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commitdiff
2021-06-29
Paul Bauer
Merge branch release-2021 into master
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commitdiff
2021-06-17
Mark Abraham
Fixed docs build
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commitdiff
2021-05-24
Mark Abraham
Remove GMX_CONSTRVIR
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commitdiff
2021-05-07
Paul Bauer
Merge branch release-2021 into merge-2021-into-master
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commitdiff
2021-05-04
Paul Bauer
Add known issues to user guide
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commitdiff
2021-05-03
Szilárd Páll
Mention the users forums on the user-guide front page
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commitdiff
2021-04-14
Andrey Alekseenko
Add GMX_GPU_SYCL_NO_SYNCHRONIZE environment variable
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commitdiff
2021-04-13
Berk Hess
Implement dynamic pair search for EM
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commitdiff
2021-03-05
Paul Bauer
Merge branch release-2020 into merge-2020-into-2021
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commitdiff
2021-03-03
Mark Abraham
Remove PDO reading from gmx wham
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commitdiff
2021-03-02
Magnus Lundborg
Disable awh-potential=convolved when using AWH with...
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commitdiff
2021-02-19
Andrey Alekseenko
Correct docs and add safeguard for non-pulsed electric...
tree
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commitdiff
2021-02-12
Mark Abraham
Merge branch release-2021 into master
tree
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commitdiff
2021-02-09
Mark Abraham
Remove tree-reduce algorithm
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commitdiff
2021-02-03
Mark Abraham
Remove support for Intel classic compiler
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commitdiff
2021-01-29
Mark Abraham
Merge branch release-2021
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commitdiff
2021-01-27
Pascal Merz
Remove constant acceleration groups
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commitdiff
2021-01-19
Berk Hess
Change default MTS force group selection
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commitdiff
2021-01-11
Mark Abraham
Remove mdrun-only build configuration
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commitdiff
2021-01-07
Paul Bauer
Merge branch release-2020 into merge-2020-into-2021
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commitdiff
2020-12-18
Mark Abraham
Merge branch release-2021
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commitdiff
2020-12-15
Mark Abraham
Update deprecation statuses
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commitdiff
2020-11-24
Paul Bauer
Merge branch 'origin/release-2021' into merge-2021...
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commitdiff
2020-11-24
Paul Bauer
Merge branch 'origin/release-2020' into merge-2020...
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commitdiff
2020-11-13
Gilles Gouaillardet
Detect ARM SVE Vector length if possible
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commitdiff
2020-11-05
Paul Bauer
Merge branch 'origin/release-2021' into merge-2021...
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commitdiff
2020-11-05
Berk Hess
Disable MTS with SD integrator
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commitdiff
2020-10-21
Christian Blau
Clarify that mdtutorials are not provided by the gromac...
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commitdiff
2020-10-20
Paul Bauer
Merge branch 'origin/release-2020' into merge-release...
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commitdiff
2020-10-09
Berk Hess
Add MTS support for pull and AWH
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commitdiff
2020-10-07
Paul Bauer
Merge branch 'origin/release-2020' into merge-release...
tree
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commitdiff
2020-10-01
Szilárd Páll
Update mdrun-performance.rst
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commitdiff
2020-10-01
Gilles Gouaillardet
docs: add ARM+SVE support to the release notes and...
tree
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commitdiff
2020-09-30
Berk Hess
Move computeSlowForces into stepWork
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commitdiff
2020-09-28
Giovanni Bussi
Fixed incorrect enum
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commitdiff
2020-09-22
Andrey Alekseenko
Draft: Fix compilation
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commitdiff
2020-09-21
Artem Zhmurov
Move the message to the deprEcation-policy file
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commitdiff
2020-09-17
Artem Zhmurov
Remove the CPU hardware context from the general list...
tree
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commitdiff
2020-09-16
Christian Blau
Extend user docs on affine transformations for densities
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commitdiff
2020-09-15
Christian Blau
All coordinates in the density-guided-simulation group...
tree
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commitdiff
2020-09-13
Berk Hess
Decouple nsttcouple and nstpcouple from nstlist
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commitdiff
2020-09-08
Christian Blau
Allow density-guided simulations to translate structure
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commitdiff
2020-08-31
Paul Bauer
Merge branch 'release-2020' into master
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commitdiff
2020-08-20
Magnus Lundborg
Make it possible to use FEP lambda states as a reaction...
tree
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commitdiff
2020-07-20
Magnus Lundborg
Two sets of coefficients for Coulomb FEP PME on GPU
tree
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commitdiff
2020-07-07
Artem Zhmurov
Make cl_nbparam into a struct
tree
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commitdiff
2020-06-22
Berk Hess
Move soft-core parameters to interaction_const_t
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commitdiff
2020-06-17
Erik Lindahl
Simplified uniform GPU selection in CMake
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commitdiff
2020-05-06
Paul Bauer
Merge branch 'origin/release-2020' into master
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commitdiff
2020-03-16
Christian Blau
Remove dysfunctional QMMM interface pt4
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commitdiff
2020-03-16
Christian Blau
Remove dysfunctional QMMM interface pt2
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commitdiff
2020-03-04
Paul Bauer
Merge "Merge branch release-2020 into master"
tree
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commitdiff
2020-03-04
Paul Bauer
Merge branch release-2020 into master
tree
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commitdiff
2020-02-28
Paul Bauer
Merge branch release-2019 into release-2020
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commitdiff
2020-02-26
Szilárd Páll
Document NVIDIA OpenCL broken on Volta and Turing
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commitdiff
2020-02-26
Szilárd Páll
Remove outdated PME-GPU limitation in user guide
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commitdiff
2020-02-25
Christian Blau
Document density-fit cross-correlation in .mdp options
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commitdiff
2020-02-03
Artem Zhmurov
Enable GPU update for supported cases of FEP
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commitdiff
2020-02-01
Artem Zhmurov
Merge "Merge branch origin/release-2020 into master"
tree
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commitdiff
2020-01-28
Paul Bauer
Merge branch origin/release-2020 into master
tree
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commitdiff
2020-01-24
Magnus Lundborg
Removed SC RPower 48 from FEP kernel
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commitdiff
2020-01-23
Magnus Lundborg
Minor cosmetic improvements in AWH
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commitdiff
2020-01-10
Szilárd Páll
Improve mdrun performance user guide
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commitdiff
2020-01-08
Roland Schulz
Merge release-2019 into release-2020
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commitdiff
2020-01-07
Paul Bauer
Merge branch origin/release-2020 into master
tree
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commitdiff
2020-01-07
Paul Bauer
Merge commit d30f2cb6 from release-2020 into master
tree
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commitdiff
2020-01-02
M. Eric Irrgang
Use `todo` Sphinx directive more.
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commitdiff
2019-12-31
Artem Zhmurov
Add description of GMX_FORCE_UPDATE_DEFAULT_GPU dev...
tree
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commitdiff
2019-12-30
M. Eric Irrgang
Add tracking for a documented action item.
tree
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commitdiff
2019-12-28
Paul Bauer
Extend information for GPU update
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commitdiff
2019-12-28
Mark Abraham
Merge "Merge origin/release-2019 into release-2020...
tree
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commitdiff
2019-12-28
Paul Bauer
Remove membed from features
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commitdiff
2019-12-27
Paul Bauer
Merge origin/release-2019 into release-2020
tree
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commitdiff
2019-12-26
M. Eric Irrgang
Clean up Sphinx interpreted text in the default role.
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commitdiff
2019-12-20
Alan Gray
Add user guide doc for GPU buffer ops and comms env...
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commitdiff
2019-12-11
Artem Zhmurov
Clarify what setting zero to some output mdp options...
tree
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commitdiff
2019-11-30
Paul Bauer
Merge origin/release-2020 into master
tree
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commitdiff
2019-11-29
Berk Hess
Merge "Merge branch release-2019 into release-2020...
tree
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commitdiff
2019-11-29
Mark Abraham
Merge branch release-2019 into release-2020
tree
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commitdiff
2019-11-28
Berk Hess
Update documenation for NPT GPU update
tree
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commitdiff
2019-11-26
Berk Hess
Fix issues with AWH with periodic pulling
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commitdiff
2019-11-20
Paul Bauer
Merge 'origin/release-2019' into release-2020
tree
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commitdiff
2019-11-07
Christian Blau
Stochastic dynamics - document that nsttcouple is ignored
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commitdiff
2019-11-06
Berk Hess
Deprecated sc-r-power=48
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commitdiff
2019-11-03
M. Eric Irrgang
Fix typos.
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