biod.pnpi.spb.ru
/
alexxy
/
gromacs.git
/ search
commit
grep
author
committer
pickaxe
?
search:
re
summary
|
shortlog
|
log
|
commit
|
commitdiff
|
tree
first ⋅ prev ⋅
next
Precision fix for rescbt code.
2019-02-18
David van der Spoel
Precision fix for rescbt code.
commit
|
commitdiff
|
tree
2019-02-16
David van der Spoel
Tests of restrained listed potentials.
commit
|
commitdiff
|
tree
2019-02-11
David van der Spoel
Remove buggy debug output.
commit
|
commitdiff
|
tree
2019-02-11
David van der Spoel
Tests for polarization functions.
commit
|
commitdiff
|
tree
2019-02-11
Roland Schulz
Remove EmptyArrayRef
commit
|
commitdiff
|
tree
2019-02-08
David van der Spoel
Further increase of tolerance for angles.
commit
|
commitdiff
|
tree
2019-02-08
David van der Spoel
Increased tolerance for angle functions.
commit
|
commitdiff
|
tree
2019-02-08
Roland Schulz
Fix sign warning
commit
|
commitdiff
|
tree
2019-02-08
David van der Spoel
Tests for listed force potentials.
commit
|
commitdiff
|
tree
2019-02-04
Mark Abraham
Remove SIMD support from group scheme
commit
|
commitdiff
|
tree
2019-02-04
Paul Bauer
Fix segmentation fault in minimize
commit
|
commitdiff
|
tree
2019-02-02
Roland Schulz
Renamed listed-forces to listed_forces
commit
|
commitdiff
|
tree
2019-01-26
David van der Spoel
Fixed some typos in comments.
commit
|
commitdiff
|
tree
2019-01-23
Paul Bauer
Move QMMM charge setting to grompp
commit
|
commitdiff
|
tree
2019-01-21
Mark Abraham
Clean up initialize_lambdas
commit
|
commitdiff
|
tree
2019-01-21
Kevin Boyd
Convert gmx_update_t to C++
commit
|
commitdiff
|
tree
2019-01-17
David van der Spoel
Allow multiple coordinate sets in listed_forces test.
commit
|
commitdiff
|
tree
2019-01-17
David van der Spoel
Moved one regressiontest to core gromacs.
commit
|
commitdiff
|
tree
2019-01-13
Mark Abraham
Improve use of gmxpreprocess headers
commit
|
commitdiff
|
tree
2018-12-31
Kevin Boyd
Free more memory in constraints cleanup
commit
|
commitdiff
|
tree
2018-12-30
David van der Spoel
Moved input files for tests to simulation database.
commit
|
commitdiff
|
tree
2018-12-28
Kevin Boyd
Change t_extmass pointers to std::vector
commit
|
commitdiff
|
tree
2018-12-28
Kevin Boyd
Convert gmx_stochd_t to C++
commit
|
commitdiff
|
tree
2018-12-27
Szilárd Páll
Use std::swap in LINCS
commit
|
commitdiff
|
tree
2018-12-27
Berk Hess
Use AtomPair for LINCS indexing
commit
|
commitdiff
|
tree
2018-12-27
Artem Zhmurov
The tests for LINCS and SHAKE constraints.
commit
|
commitdiff
|
tree
2018-12-27
Berk Hess
Use arrayref in LINCS
commit
|
commitdiff
|
tree
2018-12-27
Kevin Boyd
Use std::vector for trotter_seq
commit
|
commitdiff
|
tree
2018-12-27
Kevin Boyd
Make all thread-mpi threads release cr structure
commit
|
commitdiff
|
tree
2018-12-26
Kevin Boyd
Fix small leaks in do_md cleanup
commit
|
commitdiff
|
tree
2018-12-22
David van der Spoel
Revert "Removed t_topology from gmx msd"
commit
|
commitdiff
|
tree
2018-12-05
David van der Spoel
Added new testing code for normal mode analysis.
commit
|
commitdiff
|
tree
2018-12-04
David van der Spoel
Small update to mdrun tests.
commit
|
commitdiff
|
tree
2018-12-04
David van der Spoel
Removed gmx morph
commit
|
commitdiff
|
tree
2018-12-04
David van der Spoel
Removed gmx dyndom
commit
|
commitdiff
|
tree
2018-12-04
David van der Spoel
Removed gmx anadock
commit
|
commitdiff
|
tree
2018-11-21
David van der Spoel
Merge branch 'release-2019'
commit
|
commitdiff
|
tree
2018-11-19
Mark Abraham
Fix inefficient shell minimization
commit
|
commitdiff
|
tree
2018-11-18
David van der Spoel
Added citation for new analysis functionality.
commit
|
commitdiff
|
tree
2018-11-08
Paul Bauer
Actually fix gmx helix segmentation fault
commit
|
commitdiff
|
tree
2018-10-15
Mark Abraham
Improve robustness of end-to-end testing
commit
|
commitdiff
|
tree
2018-06-22
Mark Abraham
Update energy and trajectory frame types
commit
|
commitdiff
|
tree
2018-06-12
Mark Abraham
Prepare for GROMACS 2019 release notes
commit
|
commitdiff
|
tree
2018-06-12
David van der Spoel
Let gmx nmeig print thermochemistry.
commit
|
commitdiff
|
tree
2018-03-16
David van der Spoel
Split off entropy calculation to separate file.
commit
|
commitdiff
|
tree
2018-01-04
Erik Lindahl
Improve frame time/step handling in trjconv
commit
|
commitdiff
|
tree
2018-01-03
Erik Lindahl
Fix trjconv for tdump<frame timestep
commit
|
commitdiff
|
tree
2018-01-01
Erik Lindahl
Fix gmx density for non-mass calculations
commit
|
commitdiff
|
tree
2017-12-28
David van der Spoel
Fixes and updates for xplor2gml.pl and atom_nom.tbl
commit
|
commitdiff
|
tree
2017-10-30
David van der Spoel
Fixed mdp output from electric field code.
commit
|
commitdiff
|
tree
2017-10-27
Aleksei Iupinov
Remove unused PME grid dump debug functions
commit
|
commitdiff
|
tree
2017-10-17
David van der Spoel
Fixed missing entries in nrnb arrays.
commit
|
commitdiff
|
tree
2017-09-04
Teemu Murtola
Introduce self-pairs search in nbsearch
commit
|
commitdiff
|
tree
2017-09-04
Teemu Murtola
Refactor analysis nbsearch tests
commit
|
commitdiff
|
tree
2017-08-09
Roland Schulz
Use table Ewald for Skylake
commit
|
commitdiff
|
tree
2017-08-03
David van der Spoel
Fixed bug in gmx disres indexing arrays.
commit
|
commitdiff
|
tree
2017-08-02
Berk Hess
Make loop variables in orires.cpp local
commit
|
commitdiff
|
tree
2017-08-02
Berk Hess
Add check for nr of orientation restraints
commit
|
commitdiff
|
tree
2017-07-19
David van der Spoel
Fixed test-order dependency in gmxpreprocess tests.
commit
|
commitdiff
|
tree
2017-07-19
David van der Spoel
Fix non-reproducability of clustsize tests.
commit
|
commitdiff
|
tree
2017-04-29
Carsten Kutzner
Minor header file cleanup in ED, IMD and CompEL modules
commit
|
commitdiff
|
tree
2017-04-22
Mark Abraham
Clean up memory usage with oenv and xvg writing
commit
|
commitdiff
|
tree
2017-03-13
Teemu Murtola
Improve option support & tests for key-value trees
commit
|
commitdiff
|
tree
2017-03-13
Teemu Murtola
Remove manual alignment from InMemorySerializer
commit
|
commitdiff
|
tree
2017-03-12
Teemu Murtola
Consistent TextWriter trailing whitespace handling
commit
|
commitdiff
|
tree
2017-03-12
David van der Spoel
Added tests for gmx clustsize.
commit
|
commitdiff
|
tree
2017-03-04
Vedran Miletić
Document that we now support AMD GCN on Mesa/LLVM
commit
|
commitdiff
|
tree
2017-02-28
Berk Hess
Add load balance fraction to DLB print
commit
|
commitdiff
|
tree
2017-02-28
Teemu Murtola
More documentation for key-value trees
commit
|
commitdiff
|
tree
2017-02-27
David van der Spoel
Fixes bug in gmx solvate with -shell that yielded 0...
commit
|
commitdiff
|
tree
2017-02-09
Aleksei Iupinov
Add initialization to dvdlambda in bonded forces tests
commit
|
commitdiff
|
tree
2017-02-08
Mark Abraham
Remove docs for unimplemented trjconv -clustercenter
commit
|
commitdiff
|
tree
2017-02-02
Mark Abraham
Clarify use of tau-p and pcoupltype
commit
|
commitdiff
|
tree
2017-01-30
Mark Abraham
Don't print invalid performance data
commit
|
commitdiff
|
tree
2016-12-14
Mark Abraham
Fix misleading parallelization docs for gmx wham
commit
|
commitdiff
|
tree
2016-11-21
Aleksei Iupinov
Move hardcoded PME grid indexing constants into header
commit
|
commitdiff
|
tree
2016-11-18
David van der Spoel
Added first tests of bonded force functions.
commit
|
commitdiff
|
tree
2016-11-16
Mark Abraham
Enhanced ArrayRef
commit
|
commitdiff
|
tree
2016-11-16
Mark Abraham
Created paddedvector.h
commit
|
commitdiff
|
tree
2016-10-24
Teemu Murtola
Electric field mdp parsing using options
commit
|
commitdiff
|
tree
2016-10-24
Teemu Murtola
Support for default values from Options to KeyValueTree
commit
|
commitdiff
|
tree
2016-10-14
Berk Hess
Apply Berendsen P-couple at nstpcouple steps
commit
|
commitdiff
|
tree
2016-10-14
Teemu Murtola
Use gmx_mtop_t in selections, part 3
commit
|
commitdiff
|
tree
2016-10-13
Teemu Murtola
Getter for mapped paths from KeyValueTreeTransform
commit
|
commitdiff
|
tree
2016-10-08
Berk Hess
Add readConfAndTopology
commit
|
commitdiff
|
tree
2016-10-03
Philip Loche
EW3DC for non-neutral systems
commit
|
commitdiff
|
tree
2016-10-01
Berk Hess
Fix inputrec initialization in 4 tools
commit
|
commitdiff
|
tree
2016-09-29
Berk Hess
Use std::vector in t_state
commit
|
commitdiff
|
tree
2016-09-29
Berk Hess
Add flags for optional t_atoms entries
commit
|
commitdiff
|
tree
2016-09-20
Berk Hess
Remove state duplication in serial runs
commit
|
commitdiff
|
tree
2016-09-20
David van der Spoel
Made correlation function routine use std::vector
commit
|
commitdiff
|
tree
2016-09-16
Berk Hess
Made distance restraints work with threads and DD
commit
|
commitdiff
|
tree
2016-09-15
Aleksei Iupinov
Move the PME Ewald coefficients to the PME structure
commit
|
commitdiff
|
tree
2016-09-13
Roland Schulz
Tidy: modernize-use-emplace
commit
|
commitdiff
|
tree
2016-09-13
Berk Hess
Change ED and swapstate to pointers in t_state
commit
|
commitdiff
|
tree
2016-09-11
Vedran Miletić
Print OpenCL error string instead of error code
commit
|
commitdiff
|
tree
2016-09-10
Berk Hess
Remove continuation from convert_tpr
commit
|
commitdiff
|
tree
2016-09-10
Aleksei Iupinov
Fix PME data destructor not being called
commit
|
commitdiff
|
tree
2016-09-05
David van der Spoel
Merge "Merge branch release-2016"
commit
|
commitdiff
|
tree
2016-08-27
Szilárd Páll
Make ASAN/TSAN/MSAN build types easier to discover
commit
|
commitdiff
|
tree
next