biod.pnpi.spb.ru
/
alexxy
/
gromacs.git
/ history
commit
grep
author
committer
pickaxe
?
search:
re
summary
|
shortlog
|
log
|
commit
|
commitdiff
|
tree
first ⋅ prev ⋅
next
Improve robustness of StopSignalClient test.
[alexxy/gromacs.git]
/
docs
/
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
Mark Abraham
Remove GMX_CONSTRVIR
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
2021-02-12
Mark Abraham
Improve CUDA codegen flags
tree
|
commitdiff
2021-02-12
Jan-Oliver Joswig
Changes from !1119
tree
|
commitdiff
2021-02-12
Pascal Merz
Move virtual site calculation
tree
|
commitdiff
2021-02-11
Paul Bauer
Prepare changes to docker images for python packages
tree
|
commitdiff
2021-02-10
Berk Hess
Fix gmx_rmpbc_init with InteractionDefinitions
tree
|
commitdiff
2021-02-09
Pascal Merz
Make temperature and pressure coupling enums enum classes
tree
|
commitdiff
2021-02-09
Mark Abraham
Remove tree-reduce algorithm
tree
|
commitdiff
2021-02-09
Paul Bauer
Fix range check bug in gmx covar
tree
|
commitdiff
2021-02-08
Andrey Alekseenko
Disable FPE for SYCL builds
tree
|
commitdiff
2021-02-06
Mark Abraham
Add style code for function static variables
tree
|
commitdiff
2021-02-05
Cathrine Bergh
Updated logos
tree
|
commitdiff
2021-02-05
Mark Abraham
Remove VMX SIMD
tree
|
commitdiff
2021-02-04
Mark Abraham
Define M_PI when it is not defined
tree
|
commitdiff
2021-02-04
Mark Abraham
Remove support for ARMv7 and NEON
tree
|
commitdiff
2021-02-03
Mark Abraham
Remove support for Intel classic compiler
tree
|
commitdiff
2021-02-02
Andrey Alekseenko
Remove deprecated env. vars GMX_OCL_NB_ANA_EWALD etc
tree
|
commitdiff
2021-02-02
Mark Abraham
Remove support for Fujitsu Sparc64 HPC-ACE
tree
|
commitdiff
2021-02-01
Mark Abraham
Remove x86 MIC support
tree
|
commitdiff
2021-02-01
Mark Abraham
Add necessary include
tree
|
commitdiff
2021-01-31
Mark Abraham
Require MPI 2.0
tree
|
commitdiff
2021-01-29
Christian Blau
Update release note on QM/MM deprication
tree
|
commitdiff
2021-01-29
Roland Schulz
Use cxx mpi
tree
|
commitdiff
2021-01-29
Mark Abraham
Merge branch release-2021
tree
|
commitdiff
2021-01-29
Paul Bauer
Prepare for first 2021 patch release
tree
|
commitdiff
2021-01-28
Paul Bauer
GROMACS 2021 release
tree
|
commitdiff
2021-01-28
Andrey Alekseenko
Reintroduce CI job descriptions
tree
|
commitdiff
2021-01-27
Pascal Merz
Remove constant acceleration groups
tree
|
commitdiff
2021-01-27
Christian Blau
Clarify lambda vector usage with figure in manual
tree
|
commitdiff
2021-01-26
Szilárd Páll
Change default Ewald kernel to tabulated on NVIDIA...
tree
|
commitdiff
2021-01-26
Mark Abraham
Fix default for xpm2gmx tick-mark spacings
tree
|
commitdiff
2021-01-26
Pascal Merz
Enable grompp to read virtual_site1
tree
|
commitdiff
2021-01-25
Berk Hess
MTS release note
tree
|
commitdiff
2021-01-21
Mark Abraham
Ensure residue name used by pdb2gmx matches rtp name
tree
|
commitdiff
2021-01-19
Berk Hess
Change default MTS force group selection
tree
|
commitdiff
2021-01-19
Mark Abraham
Deprecate mdrun -deffnm
tree
|
commitdiff
2021-01-11
Mark Abraham
Remove mdrun-only build configuration
tree
|
commitdiff
2021-01-07
Paul Bauer
Add new GROMACS logo
tree
|
commitdiff
2021-01-07
Paul Bauer
Merge branch release-2020 into merge-2020-into-2021
tree
|
commitdiff
2021-01-07
Christian Blau
Prepare for GROMACS 2020.6
tree
|
commitdiff
2021-01-06
Christian Blau
GROMACS version 2020.5
tree
|
commitdiff
2021-01-05
Szilárd Páll
Update src/regressiontests URLs to https
tree
|
commitdiff
2021-01-01
Michael Shirts
Expanded ensemble changes.
tree
|
commitdiff
2020-12-23
Mark Abraham
Deprecate .pdo file reading
tree
|
commitdiff
2020-12-18
Mark Abraham
Merge branch release-2021
tree
|
commitdiff
next