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Improve DLB recommendation
[alexxy/gromacs.git]
/
docs
/
2021-02-01
Mark Abraham
Add necessary include
tree
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commitdiff
2021-01-29
Christian Blau
Update release note on QM/MM deprication
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commitdiff
2021-01-29
Paul Bauer
Prepare for first 2021 patch release
tree
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commitdiff
2021-01-28
Paul Bauer
GROMACS 2021 release
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commitdiff
2021-01-28
Andrey Alekseenko
Reintroduce CI job descriptions
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commitdiff
2021-01-27
Christian Blau
Clarify lambda vector usage with figure in manual
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commitdiff
2021-01-26
Szilárd Páll
Change default Ewald kernel to tabulated on NVIDIA...
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commitdiff
2021-01-26
Mark Abraham
Fix default for xpm2gmx tick-mark spacings
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commitdiff
2021-01-26
Pascal Merz
Enable grompp to read virtual_site1
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commitdiff
2021-01-25
Berk Hess
MTS release note
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commitdiff
2021-01-21
Mark Abraham
Ensure residue name used by pdb2gmx matches rtp name
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commitdiff
2021-01-19
Berk Hess
Change default MTS force group selection
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commitdiff
2021-01-19
Mark Abraham
Deprecate mdrun -deffnm
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commitdiff
2021-01-07
Paul Bauer
Add new GROMACS logo
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commitdiff
2021-01-07
Paul Bauer
Merge branch release-2020 into merge-2020-into-2021
tree
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commitdiff
2021-01-07
Christian Blau
Prepare for GROMACS 2020.6
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commitdiff
2021-01-06
Christian Blau
GROMACS version 2020.5
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commitdiff
2021-01-05
Szilárd Páll
Update src/regressiontests URLs to https
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commitdiff
2021-01-01
Michael Shirts
Expanded ensemble changes.
tree
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commitdiff
2020-12-23
Mark Abraham
Deprecate .pdo file reading
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commitdiff
2020-12-15
Mark Abraham
Update deprecation statuses
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commitdiff
2020-12-14
Paul Bauer
Fix pull group index handling
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commitdiff
2020-12-14
Magnus Lundborg
Fix incorrect AWH free-energy output with multiple...
tree
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commitdiff
2020-12-13
Simon Christ
Correct signs of lj and coulomb forces
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commitdiff
2020-12-10
Berk Hess
A check for perturbed listed pairs beyond rlist
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commitdiff
2020-12-09
Paul Bauer
Fix indexing bug in electric field module
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commitdiff
2020-12-09
Andrey Alekseenko
Fix defining of EXCLUSION_FORCES in CUDA/OpenCL kernels
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commitdiff
2020-12-07
Pascal Merz
Fix Nose-Hoover conserved energy
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commitdiff
2020-12-02
Pascal Merz
Fix kinetic energy and temperatures reporting
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commitdiff
2020-11-29
M. Eric Irrgang
Improve accessibility of pytest documentation.
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commitdiff
2020-11-26
Berk Hess
Fix pull fatal error message
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commitdiff
2020-11-25
Paul Bauer
Fix error with links in docs
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commitdiff
2020-11-24
Paul Bauer
Merge branch 'origin/release-2020' into merge-2020...
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commitdiff
2020-11-24
Paul Bauer
Fix gmx h2order -d option
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commitdiff
2020-11-23
Paul Bauer
Fixes for Intel and container build fixes
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commitdiff
2020-11-13
Gilles Gouaillardet
Detect ARM SVE Vector length if possible
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commitdiff
2020-11-11
Paul Bauer
Fix gmx do_dssp CHARMM support
tree
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commitdiff
2020-11-10
Berk Hess
Fix dHdl and foreign energy clearing at checkpointing
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commitdiff
2020-11-10
Pascal Merz
Fix MTTK constant energy bugs
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commitdiff
2020-11-09
Joe Jordan
Add backend for nblib listed forces API
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commitdiff
2020-11-09
Paul Bauer
Use images from GitLab docker repository
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commitdiff
2020-11-09
Berk Hess
Move implementation to cpp file
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commitdiff
2020-11-05
Paul Bauer
Allow pdb2gmx to handle cyclic molecules
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commitdiff
2020-11-05
Berk Hess
Disable MTS with SD integrator
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commitdiff
2020-11-04
Alan Gray
Allow GPU update without GPU DD
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commitdiff
2020-11-04
Joe Jordan
NBLIB listed forces API update
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commitdiff
2020-10-28
Berk Hess
Correct AWH initial histogram size
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commitdiff
2020-10-27
M. Eric Irrgang
Update image names in job definitions.
tree
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commitdiff
2020-10-26
Roland Schulz
Make install-guide MPI consistent
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commitdiff
2020-10-24
Paul Bauer
Disallow OpenMP on Windows in CI
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commitdiff
2020-10-23
M. Eric Irrgang
Update Docker image build scripts.
tree
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commitdiff
2020-10-22
Christian Blau
Change outdated remdine references to gitlab
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commitdiff
2020-10-21
Berk Hess
Fix pull code bug with DD and atom sets
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commitdiff
2020-10-21
Christian Blau
Clarify that mdtutorials are not provided by the gromac...
tree
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commitdiff
2020-10-20
Paul Bauer
Merge branch 'origin/release-2020' into merge-release...
tree
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commitdiff
2020-10-19
Paul Bauer
Add release highlights
tree
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commitdiff
2020-10-19
Paul Bauer
Revert "Add muparser and CMake handling"
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commitdiff
2020-10-19
Andrey Alekseenko
Fix random doxygen warnings and typos
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commitdiff
2020-10-14
Andrey Alekseenko
Add static constexpr members to naming style guide
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commitdiff
2020-10-13
Paul Bauer
Fix missing copyright and release notes
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commitdiff
2020-10-09
Berk Hess
Add MTS support for pull and AWH
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commitdiff
2020-10-09
Christian Blau
Remove dysfunctional QMMM interface pt5
tree
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commitdiff
2020-10-09
Paul Bauer
Remove under the hood editing of pdb files
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commitdiff
2020-10-08
M. Eric Irrgang
Clarify the GMX_BUILD_MDRUN_ONLY full testing instructions.
tree
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commitdiff
2020-10-07
Paul Bauer
Fix download location for regressiontests
tree
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commitdiff
2020-10-07
Paul Bauer
Merge branch 'origin/release-2020' into merge-release...
tree
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commitdiff
2020-10-06
Paul Bauer
Prepare for GROMACS 2020.5
tree
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commitdiff
2020-10-06
Paul Bauer
GROMACS version 2020.4
tree
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commitdiff
2020-10-05
Paul Bauer
Fix debug message location
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commitdiff
2020-10-05
Paul Bauer
Add muparser and CMake handling
tree
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commitdiff
2020-10-05
Berk Hess
Remove incorrect cycle suppression
tree
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commitdiff
2020-10-02
Paul Bauer
Work-around for RDRAND returning -1 on Ryzen
tree
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commitdiff
2020-10-01
Szilárd Páll
Update mdrun-performance.rst
tree
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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
2020-10-01
Pascal Merz
Update modular simulator docs
tree
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commitdiff
2020-09-30
Berk Hess
Move computeSlowForces into stepWork
tree
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commitdiff
2020-09-30
Paul Bauer
Update CI on 2020 branch
tree
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commitdiff
2020-09-30
Andrey Alekseenko
Fix Doxygen formula generation
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commitdiff
2020-09-30
Paul Bauer
Revert "Add new GROMACS logo and use it in the manual."
tree
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commitdiff
2020-09-30
Pascal Merz
Fix bug resetting mdatoms masses to lambda=0 state
tree
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commitdiff
2020-09-30
Paul Bauer
Add new GROMACS logo and use it in the manual.
tree
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commitdiff
2020-09-29
Paul Bauer
Add post submit rules to CI
tree
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commitdiff
2020-09-29
M. Eric Irrgang
Interface updates allowing client to provide MPI commun...
tree
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commitdiff
2020-09-28
Berk Hess
Fix dispersion correction table generation
tree
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commitdiff
2020-09-28
Joe Jordan
Add initial nblib public API
tree
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commitdiff
2020-09-28
Giovanni Bussi
Fixed incorrect enum
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commitdiff
2020-09-25
Berk Hess
Fix grompp group handling with frozen system
tree
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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
tree
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commitdiff
2020-09-17
Gilles Gouaillardet
hardware: only check RDTSCP on x86 platforms
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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
2020-09-17
David van der Spoel
Add release notes
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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
2020-09-15
Paul Bauer
Fix missing include for MSVC build
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commitdiff
2020-09-13
Berk Hess
Decouple nsttcouple and nstpcouple from nstlist
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commitdiff
2020-09-11
Paul Bauer
Force use of Python3 in Doxygen CMakeFiles
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commitdiff
2020-09-10
Gilles Gouaillardet
fix check_assign_interactions_atom()
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commitdiff
2020-09-08
Christian Blau
Allow density-guided simulations to translate structure
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commitdiff
2020-09-08
Paul Bauer
Move densityfitting to its own directory
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