biod.pnpi.spb.ru / alexxy / gromacs.git / search
? search:
summary | shortlog | log | commit | commitdiff | tree
first ⋅ prev ⋅ next
Reverse order of conditions.
2021-10-05 Sebastian KehlReverse order of conditions.
 commit | commitdiff | tree
2021-10-05 Sebastian KehlFix use of literals.
 commit | commitdiff | tree
2021-10-05 Sebastian KehlRemove changes to the test cases.
 commit | commitdiff | tree
2021-10-05 Sebastian KehlAdd gapsys softcore function.
 commit | commitdiff | tree
2021-09-30 Mark AbrahamAdd hipSYCL support to GPU 3DFFT
 commit | commitdiff | tree
2021-09-13 Magnus LundborgCalculate FEP (GPU) splines for all atoms.
 commit | commitdiff | tree
2020-11-05 Magnus LundborgSet pbcatom_input in order to pass later checks
 commit | commitdiff | tree
2020-10-08 Artem ZhmurovAdd Andrey Alekseenko to the list of authors
 commit | commitdiff | tree
2020-09-17 Pascal MerzRename VRescaleThermostat to VelocityScalingTemperatureCoupling
 commit | commitdiff | tree
2020-09-08 Christian BlauAllow density-guided simulations to translate structure
 commit | commitdiff | tree
2020-09-04 Christian BlauString to array conversion functions
 commit | commitdiff | tree
2020-08-20 Magnus LundborgMake it possible to use FEP lambda states as a reaction...
commit | commitdiff | tree
2020-07-01 Paul BauerChange builds that use failing docker containers
 commit | commitdiff | tree
2020-06-26 Berk HessMove dispersion correction call to do_force()
 commit | commitdiff | tree
2020-02-21 Berk HessAdd fatal error when multisim runs sharing state have...
commit | commitdiff | tree
2020-01-23 Magnus LundborgMinor cosmetic improvements in AWH
 commit | commitdiff | tree
2019-12-22 Berk HessUse ListOfLists for atom to constraint mapping
 commit | commitdiff | tree
2019-12-22 Berk HessMove nr_nonperturbed out of t_ilist
 commit | commitdiff | tree
2019-12-20 Alan GrayAdd user guide doc for GPU buffer ops and comms env...
commit | commitdiff | tree
2019-12-19 Alan GrayRelease note for GPU direct communications
 commit | commitdiff | tree
2019-12-19 Berk HessFix mdrun appending invalidating energy files
 commit | commitdiff | tree
2019-12-13 Artem ZhmurovClean up outdated comments in md.cpp
 commit | commitdiff | tree
2019-11-19 Berk HessFix bonded atom communication performance
 commit | commitdiff | tree
2019-11-14 ejjordanRemove qm dependence on forcerec in do_force_lowlevel
 commit | commitdiff | tree
2019-11-14 ejjordanRemove useGpuNonbonded from launchGpuEndOfStepTasks...
commit | commitdiff | tree
2019-11-12 Paul BauerIndicate which versions are no longer supported
 commit | commitdiff | tree
2019-10-30 Pascal MerzFix modular simulator documentation
 commit | commitdiff | tree
2019-10-23 Berk HessUse gmx::Range in Nbnxm gridding functions
 commit | commitdiff | tree
2019-10-21 Artem ZhmurovAdd environment variable that changes the meaning of...
commit | commitdiff | tree
2019-10-16 Christian BlauExponential moving average
 commit | commitdiff | tree
2019-10-11 Paul BauerAdd helper to reuse generated TPR files in testing
 commit | commitdiff | tree
2019-10-09 Szilárd PállAdd GPU event to mark that coordinate update is done
 commit | commitdiff | tree
2019-10-08 Artem ZhmurovFix for the recent nightly failure
 commit | commitdiff | tree
2019-10-01 Mark AbrahamMove GPU task assignment
 commit | commitdiff | tree
2019-09-24 Paul BauerRead in TPR char buffer as vector
 commit | commitdiff | tree
2019-09-24 Berk HessRemove obsolete dd_get_ns_ranges()
 commit | commitdiff | tree
2019-09-19 Paul BauerSplit up do_tpx_body functions
 commit | commitdiff | tree
2019-09-17 Berk HessRemove spurious newline from log file
 commit | commitdiff | tree
2019-09-12 Berk HessEnable TPI with the Verlet cut-off scheme
 commit | commitdiff | tree
2019-09-11 Mark AbrahamFix multi-sim restart handling in corner cases
 commit | commitdiff | tree
2019-09-10 Paul BauerAdd method to extract clusters from trajectory
 commit | commitdiff | tree
2019-09-05 Pascal MerzAdapt inheritance intendation to uncrustify
 commit | commitdiff | tree
2019-09-05 Pascal MerzMake do_constrain_first() independent of t_state
 commit | commitdiff | tree
2019-08-03 Berk HessRemove semicolon from GPU TERM macros
 commit | commitdiff | tree
2019-07-03 Magnus LundborgVectorize GPU bonded data.
 commit | commitdiff | tree
2019-07-01 Berk HessTemplate free-energy kernel on differing coul/vdw soft...
commit | commitdiff | tree
2019-06-27 Kevin BoydUse random water removal in gmx solvate
 commit | commitdiff | tree
2019-06-20 Berk HessRemove unnecessary #if GMX_MPI in pme code
 commit | commitdiff | tree
2019-03-01 Szilárd PállClarify force buffer setup code in do_force
 commit | commitdiff | tree
2019-02-27 Mark AbrahamRemove minor broken functionality in gmx bar
 commit | commitdiff | tree
2019-02-27 Berk HessCollect dispersion correction code
 commit | commitdiff | tree
2019-02-21 Paul BauerRefactor t_molinfo to MoleculeInformation class
 commit | commitdiff | tree
2019-01-30 Szilárd PállFix double-increment of GPU NB launch subcounter
 commit | commitdiff | tree
2018-11-08 Paul BauerGive error when rerun with identical file names
 commit | commitdiff | tree
2018-11-08 Berk HessFix bug with DD for dims without PBC
 commit | commitdiff | tree
2018-11-01 Paul BauerProperly define Bromine in amber forcefields
 commit | commitdiff | tree
2018-10-23 Joe JordanProperly attribute work and use correct dates for binaryinfo...
commit | commitdiff | tree
2018-09-25 Magnus LundborgAdd margin as input to pullGroupObeysPbcRestrictions
 commit | commitdiff | tree
2018-09-21 Magnus LundborgFixes a bug in pull group size calculation
 commit | commitdiff | tree
2018-09-13 Roland SchulzRemove useless comments
 commit | commitdiff | tree
2018-09-07 Roland SchulzSimplify Allocator
 commit | commitdiff | tree
2018-09-03 Paul BauerAllow documentation to build in parallel
 commit | commitdiff | tree
2017-10-03 Magnus LundborgWrite atom masses and partial charges to TNG
 commit | commitdiff | tree
2015-11-25 Magnus LundborgUse local variables instead of those in *ir.
 commit | commitdiff | tree
2015-06-12 Magnus LundborgTNG version 1.7.6
 commit | commitdiff | tree
2014-07-01 Teemu MurtolaAdjust include directory order for some corner cases
 commit | commitdiff | tree
2014-03-01 Magnus LundborgBumped TNG to latest version.
 commit | commitdiff | tree
2014-02-13 Magnus LundborgOne more bump of the TNG version.
 commit | commitdiff | tree
2014-02-12 Magnus LundborgEnable TNG builds on Windows by default.
 commit | commitdiff | tree
2014-02-12 Magnus LundborgBumped TNG to latest version.
 commit | commitdiff | tree
2013-09-02 Magnus LundborgSet upper case of FFTW variable at the right place.
 commit | commitdiff | tree
2013-04-29 Magnus LundborgFixes "Function type U-B not implemented in ip_pert."
 commit | commitdiff | tree
Local GROMACS mirror with custom stuff