biod.pnpi.spb.ru
/
alexxy
/
gromacs.git
/ history
commit
grep
author
committer
pickaxe
?
search:
re
summary
|
shortlog
|
log
|
commit
|
commitdiff
|
tree
first ⋅ prev ⋅
next
Fix stepWork.useGpuXHalo on search steps
[alexxy/gromacs.git]
/
docs
/
2021-09-27
Berk Hess
Use term "collective variable" in manual
tree
|
commitdiff
2021-09-24
Berk Hess
Add manual subsection for transformation pull coord
tree
|
commitdiff
2021-09-22
Mark Abraham
Remove ResidueTypeMap dependency from gmx chi
tree
|
commitdiff
2021-09-14
Andrey Alekseenko
Merge remote-tracking branch 'origin/release-2021'...
tree
|
commitdiff
2021-09-13
Berk Hess
Add release notes for transformation pull coordinate
tree
|
commitdiff
2021-09-13
Mark Abraham
Fix issues from downstream patches and suppressions
tree
|
commitdiff
2021-09-13
Dmitry Morozov
Added CP2K related options to CMake files
tree
|
commitdiff
2021-09-10
Berk Hess
Compute correct dV/dl when nstcalcenergy % nstdhdl...
tree
|
commitdiff
2021-09-06
M. Eric Irrgang
Describe procedure and labeling for MR closure.
tree
|
commitdiff
2021-09-03
Paul Bauer
Add support for transformation pull coordinates
tree
|
commitdiff
2021-08-31
Paul Bauer
Revert "Revert "Add muparser and CMake handling""
tree
|
commitdiff
2021-08-30
Berk Hess
Fix grompp note on comm removal with posres
tree
|
commitdiff
2021-08-26
M. Eric Irrgang
Document Status labels for issues.
tree
|
commitdiff
2021-08-25
Carsten Kutzner
Fixed typos in replica exchange formulas
tree
|
commitdiff
2021-08-19
Andrey Alekseenko
Merge remote-tracking branch 'origin/release-2021'...
tree
|
commitdiff
2021-08-18
Sebastian Wingbermuhle
Prepares for the branch GROMACS 2021.4
tree
|
commitdiff
2021-08-18
Sebastian Wingbermuhle
Prepares for the GROMACS 2021.3 release
tree
|
commitdiff
2021-08-18
Mark Abraham
Ensure restart with update groups always works
tree
|
commitdiff
2021-08-18
Berk Hess
Fix mdrun -ddorder pp_pme
tree
|
commitdiff
2021-08-17
Andrey Alekseenko
Make ExpfitTest.EffnERREST well defined
tree
|
commitdiff
2021-08-17
Andrey Alekseenko
Random cosmetic fixes
tree
|
commitdiff
2021-08-16
M. Eric Irrgang
Updates for updated Python version requirement.
tree
|
commitdiff
2021-08-16
Berk Hess
grompp no longer modifies nstcomm
tree
|
commitdiff
2021-08-12
Mark Abraham
Fix bugs in gmx chi and gmx angle
tree
|
commitdiff
2021-08-11
M. Eric Irrgang
Allow gmxapi Python package to build with all 2021...
tree
|
commitdiff
2021-08-06
M. Eric Irrgang
Add a helpful dev docs link.
tree
|
commitdiff
2021-08-03
Mark Abraham
Update bundled GoogleTest to current HEAD
tree
|
commitdiff
2021-07-02
Berk Hess
Revert "GROMACS 2021.3 release"
tree
|
commitdiff
2021-07-01
Berk Hess
GROMACS 2021.3 release
tree
|
commitdiff
2021-06-29
M. Eric Irrgang
Test gmxapi and clients through Py 3.9.
tree
|
commitdiff
2021-06-29
Paul Bauer
Merge branch release-2021 into master
tree
|
commitdiff
2021-06-29
M. Eric Irrgang
Allow gmxapi.commandline.cli to check GMXBIN.
tree
|
commitdiff
2021-06-28
M. Eric Irrgang
Restore gmxapi._gmxapi.add_mdmodule() Python functionality.
tree
|
commitdiff
2021-06-21
Eliane Briand
Reworked convert-tpr runtime extension
tree
|
commitdiff
2021-06-18
Andrey Alekseenko
Minor docs fixes
tree
|
commitdiff
2021-06-18
Alexey Shvetsov
Allow to build and install nblib and gmxapi without...
tree
|
commitdiff
2021-06-17
Mark Abraham
Fixed docs build
tree
|
commitdiff
2021-06-16
Mark Abraham
Make doxygen assertion more helpful
tree
|
commitdiff
2021-06-16
Mark Abraham
Fix reporting of quadrupole moment
tree
|
commitdiff
2021-06-01
Paul Bauer
Fix gmx nmr -viol option
tree
|
commitdiff
2021-05-27
Berk Hess
Add AWH references
tree
|
commitdiff
2021-05-27
Artem Zhmurov
Add release notes about REMD with GPU update
tree
|
commitdiff
2021-05-24
M. Eric Irrgang
Let installed library options default to BUILD_SHARED_LIBS.
tree
|
commitdiff
2021-05-24
Berk Hess
Fix incorrectly sized ga2la hash table
tree
|
commitdiff
2021-05-24
Mark Abraham
Remove GMX_CONSTRVIR
tree
|
commitdiff
2021-05-17
Paul Bauer
Fix webpage build
tree
|
commitdiff
2021-05-17
Paul Bauer
Add missing release note
tree
|
commitdiff
2021-05-10
Pascal Merz
Clarify builder-time data, introduce simulation-time...
tree
|
commitdiff
2021-05-07
Paul Bauer
Merge branch release-2021 into merge-2021-into-master
tree
|
commitdiff
2021-05-05
Paul Bauer
Prepare branch for 2021.2 point release
tree
|
commitdiff
2021-05-05
Paul Bauer
GROMACS 2021.2 release
tree
|
commitdiff
2021-05-05
Pascal Merz
Zero modular simulator total energy
tree
|
commitdiff
2021-05-05
Mark Abraham
Restore pull output to rerun
tree
|
commitdiff
2021-05-04
Paul Bauer
Add known issues to user guide
tree
|
commitdiff
2021-05-03
Mark Abraham
Respect umask when creating temporary file
tree
|
commitdiff
2021-05-03
Szilárd Páll
Mention the users forums on the user-guide front page
tree
|
commitdiff
2021-05-03
Mark Abraham
Fully define IndexGroupsAndNames
tree
|
commitdiff
2021-05-03
Szilárd Páll
Allow using CPU PME with DD and GPU update
tree
|
commitdiff
2021-04-30
Mark Abraham
Prohibit SETTLE interactions on atoms with perturbed...
tree
|
commitdiff
2021-04-26
Paul Bauer
Fix incorrect handling of single residue chains
tree
|
commitdiff
2021-04-17
Mark Abraham
Rename files to follow style
tree
|
commitdiff
2021-04-16
Gaurav Garg
Remove thread-MPI limitation for GPU direct PME-PP...
tree
|
commitdiff
2021-04-16
Pascal Merz
Introduce position and velocity scaling propagators
tree
|
commitdiff
2021-04-15
Andrey Alekseenko
Ensure coordinates are copied for dipole moment calculation
tree
|
commitdiff
2021-04-14
Andrey Alekseenko
Add GMX_GPU_SYCL_NO_SYNCHRONIZE environment variable
tree
|
commitdiff
2021-04-13
Berk Hess
Implement dynamic pair search for EM
tree
|
commitdiff
2021-04-12
Mark Abraham
Improve docs and naming for MdModulesNotifiers
tree
|
commitdiff
2021-04-11
Paul Bauer
Fix Apple OpenCL build and add to CI
tree
|
commitdiff
2021-04-11
Roland Schulz
Fix compile with Intel oneAPI 2021.2
tree
|
commitdiff
2021-04-02
Pascal Merz
Clarify connection of temperature / pressure coupling...
tree
|
commitdiff
2021-03-29
Andrey Alekseenko
Fix webpage build
tree
|
commitdiff
2021-03-27
Mark Abraham
Update developer guide on error handling
tree
|
commitdiff
2021-03-26
Szilárd Páll
Allow setting nbnxm cluster size for SYCL
tree
|
commitdiff
2021-03-25
Paul Bauer
Fix webpage build
tree
|
commitdiff
2021-03-25
Berk Hess
Fix grompp position restraint reference check
tree
|
commitdiff
2021-03-23
Paul Bauer
Fix gromos bond types
tree
|
commitdiff
2021-03-23
Paul Bauer
Prevent creating string from nullptr in plugin loading
tree
|
commitdiff
2021-03-16
Kevin Boyd
Migrate gmx msd to the trajectoryanalysis framework
tree
|
commitdiff
2021-03-13
Paul Bauer
Remove cyclic dependency check from check-source
tree
|
commitdiff
2021-03-08
Paul Bauer
Prepare branch for 2021.2 point release
tree
|
commitdiff
2021-03-08
Paul Bauer
GROMACS 2021.1 release
tree
|
commitdiff
2021-03-08
Paul Bauer
Record Power9 test issues
tree
|
commitdiff
2021-03-05
Paul Bauer
Remove physical constant enums
tree
|
commitdiff
2021-03-05
Mark Abraham
Introduce StringToEnumValue
tree
|
commitdiff
2021-03-05
Paul Bauer
Merge branch release-2020 into merge-2020-into-2021
tree
|
commitdiff
2021-03-03
M. Eric Irrgang
Create a documentation section for GitLab Label guidelines.
tree
|
commitdiff
2021-03-03
Paul Bauer
GROMACS 2020.6 release
tree
|
commitdiff
2021-03-03
Pascal Merz
Remove velocity from partially frozen atoms in md-vv
tree
|
commitdiff
2021-03-03
Mark Abraham
Remove PDO reading from gmx wham
tree
|
commitdiff
2021-03-02
Magnus Lundborg
Disable awh-potential=convolved when using AWH with...
tree
|
commitdiff
2021-03-01
Mark Abraham
Various fixes for gmx xpm2ps
tree
|
commitdiff
2021-03-01
Berk Hess
Fix mass perturbation to dH/dlambda
tree
|
commitdiff
2021-02-26
Paul Bauer
Fix webpage build
tree
|
commitdiff
2021-02-26
Mark Abraham
Fix MiMiC with vsites
tree
|
commitdiff
2021-02-26
Magnus Lundborg
Introduce a check (in grompp) that AWH FEP sampling...
tree
|
commitdiff
2021-02-25
Pascal Merz
Disable cos acceleration for non leap-frog code paths
tree
|
commitdiff
2021-02-23
Paul Bauer
Fix range check bug in gmx covar
tree
|
commitdiff
2021-02-19
Andrey Alekseenko
Correct docs and add safeguard for non-pulsed electric...
tree
|
commitdiff
2021-02-18
Pascal Merz
Implement velocity terms for virtual sites
tree
|
commitdiff
2021-02-12
Mark Abraham
Merge branch release-2021 into master
tree
|
commitdiff
next