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Inline functions of calculations of FE interaction types.
[alexxy/gromacs.git]
/
docs
/
2019-09-03
Pascal Merz
Introduce energy element for modular simulator
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2019-08-28
Pascal Merz
Introduce MicroState for modular simulator
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commitdiff
2019-08-28
Pascal Merz
Introduce signallers for modular integrator
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commitdiff
2019-08-28
Mark Abraham
Fix integration issues
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commitdiff
2019-08-28
Pascal Merz
Introduce the main modular simulator interfaces and...
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commitdiff
2019-08-28
Mark Abraham
Improved usability of grompp by rejecting more invalid...
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commitdiff
2019-08-26
Paul Bauer
Remove section checking api level
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commitdiff
2019-08-26
Christian Blau
Activation of density fitting and move of module notifi...
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commitdiff
2019-08-23
Paul Bauer
Removes checker for installed files
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commitdiff
2019-08-23
Mark Abraham
Update clang-tidy to clang version 8
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2019-08-22
Mark Abraham
Merge branch release-2019
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commitdiff
2019-08-20
Mark Abraham
Use potential-shift as default modifier
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commitdiff
2019-08-20
Mark Abraham
Fix issues for clang-analyzer-8
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commitdiff
2019-08-20
Berk Hess
Fix missing bonded forces with CUDA GPUs and DD
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commitdiff
2019-08-16
Mark Abraham
Stop nbnxm/grid.h depending on SIMD module
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commitdiff
2019-08-15
Szilárd Páll
Fix OpenCL gather reduction
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commitdiff
2019-08-14
Christian Blau
Internal parameter storage for IMDModules
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commitdiff
2019-08-09
Berk Hess
SIMD acceleration for F_FOURDIHS and F_PIDIHS
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commitdiff
2019-08-08
Mark Abraham
Stop testing ICC on Windows
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commitdiff
2019-08-08
Christian Blau
Provide callbacks/notifications for MDModules
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commitdiff
2019-08-06
Berk Hess
Fix latex formula in reference manual
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commitdiff
2019-08-02
Berk Hess
Made gmx disre work with non-consecutively labeled...
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commitdiff
2019-08-02
yongwangCPH
Solve issue with demux.pl
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commitdiff
2019-08-01
Mark Abraham
Merge "Merge release-2019 into master"
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commitdiff
2019-08-01
Paul Bauer
Merge release-2019 into master
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commitdiff
2019-07-31
Berk Hess
Add grompp warning with use of GROMOS FF
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commitdiff
2019-07-29
Berk Hess
Fix segmentation fault with cosine pulling
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commitdiff
2019-07-28
Berk Hess
Removed generalized reaction-field
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commitdiff
2019-07-26
Christian Blau
Fix failing check-source target on python3.6
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commitdiff
2019-07-23
Mark Abraham
Update developer guide
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commitdiff
2019-07-09
David van der Spoel
Fixed small bug in gmx anaeig
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commitdiff
2019-07-09
Paul Bauer
Fix link to acpype repository
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commitdiff
2019-07-08
Mark Abraham
Fix hwloc and sphinx detection
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commitdiff
2019-07-02
Mark Abraham
Clarify wording of release notes
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commitdiff
2019-07-02
M. Eric Irrgang
Python detection consolidation.
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commitdiff
2019-07-02
Paul Bauer
Fix bug in gmx xpm2ps
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commitdiff
2019-06-28
Magnus Lundborg
Fused GPU bonded kernels
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commitdiff
2019-06-24
Szilárd Páll
Only use AVX512 in own-FFTW if GROMACS also uses it
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commitdiff
2019-06-19
Szilárd Páll
Disable PME GPU on Apple OpenCL
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2019-06-18
Paul Bauer
Extend ISerializer functionality
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2019-06-14
Paul Bauer
Prepare for 2019.4
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2019-06-14
Paul Bauer
Version 2019.3
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commitdiff
2019-06-14
Paul Bauer
Merge branch release-2018 into release-2019
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commitdiff
2019-06-12
Paul Bauer
Fix qsort not being defined on Apple Clang
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commitdiff
2019-06-11
Paul Bauer
Fix residue and molecule indexing in selections
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commitdiff
2019-06-11
Paul Bauer
Extend information for gmxcpp syntax error.
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commitdiff
2019-06-11
Berk Hess
Allow AWH geometry 'direction' to be periodic
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commitdiff
2019-06-11
Paul Bauer
Add check for too many grid points in hbond
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commitdiff
2019-06-10
Berk Hess
Fix gmx wham with angle geometries
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commitdiff
2019-06-05
Berk Hess
Fix reference SIMD memory alignment
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commitdiff
2019-05-29
Berk Hess
Fix missing intermolecular interactions with DD
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commitdiff
2019-05-29
Paul Bauer
Version 2018.7
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commitdiff
2019-05-27
Berk Hess
Work around gcc 7 avx512 bug
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commitdiff
2019-05-27
Paul Bauer
Add more info for wrong line endings
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commitdiff
2019-05-24
Paul Bauer
Fix PQR formatting
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commitdiff
2019-05-24
Paul Bauer
Fix membrane embedding
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commitdiff
2019-05-23
Szilárd Páll
Fix mulitple link refs in dev-manual
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commitdiff
2019-05-23
Mark Abraham
Revert "Fixed dvdlambda for SHAKE + FE"
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commitdiff
2019-05-23
Paul Bauer
Add check for allocating too many interactions
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commitdiff
2019-05-22
Mark Abraham
Rewrite starting behavior
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commitdiff
2019-05-22
Mark Abraham
Introduce tri-state enums for restarts
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commitdiff
2019-05-22
Jinke Fan
Add support for Hygon Dhyana processor
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commitdiff
2019-05-20
Mark Abraham
Fix equation typo
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commitdiff
2019-05-16
Pascal Merz
Use Python 3
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commitdiff
2019-05-14
Berk Hess
Correct user guide postion restraint virial
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commitdiff
2019-05-13
Paul Bauer
Prepare for 2018.7
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commitdiff
2019-05-13
Paul Bauer
Fix math formatting in reference manual
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commitdiff
2019-05-08
Mark Abraham
Provide hook for forks of GROMACS to describe themselves
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commitdiff
2019-05-07
Mark Abraham
Add an example of using an MPI wrapper compiler
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commitdiff
2019-05-03
Berk Hess
Removed non-existent AWH mdp option
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commitdiff
2019-05-02
Mark Abraham
Enhance path search functions
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commitdiff
2019-05-02
Paul Bauer
Fix FPE in do_steep
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2019-04-25
Paul Bauer
Add Interface to change coordinate file info
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commitdiff
2019-04-25
Mark Abraham
Update style guide about class enums
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2019-04-18
Mark Abraham
Create gmx::compat::optional
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2019-04-17
Berk Hess
Remove group scheme search code
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2019-04-17
Paul Bauer
Create gmx::compat::string_view
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commitdiff
2019-04-16
Paul Bauer
Prepare for version 2019.3
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commitdiff
2019-04-16
Mark Abraham
Removed mdrun -gcom
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commitdiff
2019-04-16
Paul Bauer
Version 2019.2
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commitdiff
2019-04-16
Paul Bauer
Fix off-by-one error in gmx cluster
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commitdiff
2019-04-16
Berk Hess
Make mdrun -nsteps work again.
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commitdiff
2019-04-15
Berk Hess
Update 2019 release notes for issue 2845
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commitdiff
2019-04-15
Szilárd Páll
Add user guide note on AVX512 throttle in GPU runs
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commitdiff
2019-04-15
Berk Hess
Fix pdb-related issues
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commitdiff
2019-04-15
Berk Hess
Disallow pull geometry direction-periodic with AWH
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commitdiff
2019-04-09
Mark Abraham
Fix typo in AVX512 detection code
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commitdiff
2019-04-08
M. Eric Irrgang
Remove stale "TODO".
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commitdiff
2019-04-05
David van der Spoel
Fixed manual for dihedral restraints.
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commitdiff
2019-04-05
Морозов Дмитрий
Fixes bug in l-bfgs.
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commitdiff
2019-04-04
Paul Bauer
Update developer guide for changes to Gerrit
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2019-04-04
Paul Bauer
Fix segmentation fault with simulated annealing
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commitdiff
2019-04-03
Mark Abraham
Initial deactivation of group scheme.
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commitdiff
2019-03-28
Szilárd Páll
Better document GMX_OPENMP_MAX_THREADS
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commitdiff
2019-03-28
Artem Zhmurov
GPU naming conventions
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commitdiff
2019-03-20
Mark Abraham
Clean up mdrun help description
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commitdiff
2019-03-19
Mark Abraham
Prevented FFTW build errors with clang and AVX-512
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commitdiff
2019-03-12
Paul Bauer
Fix formatting error in user guide reference
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commitdiff
2019-03-11
Berk Hess
Add grompp warning with use of GROMOS FF
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commitdiff
2019-03-06
Paul Bauer
Add error when manual cannot be built
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