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# Project Tracker Status Priority Subject Assignee Updated Target version
2867GROMACSBugNewHighabnormal box fluctuations on GPUs still thereBerk Hess02/22/2019 11:37 AM
2866GROMACSFeatureNewNormalAlternative non-bonded potentialsDavid van der Spoel02/21/2019 03:43 PMGROMACS - future
2865GROMACSBugNewNormalOpenCL error with mdrun02/21/2019 04:15 PM
2864GROMACSTaskNewNormalBuilding incompatibiltiesBenson Muite02/19/2019 02:00 PM
2863GROMACSTaskNewNormalimprove PBC handling02/22/2019 12:16 PM
2862GROMACSBugResolvedNormalDivision by zero in restrained dihedrals02/18/2019 09:15 AMGROMACS - 2020
2861GROMACSTaskNewNormalimport an implementation of c++17 std::optionalMark Abraham02/08/2019 10:58 PMGROMACS - 2020
2860GROMACSFeatureNewNormalOption for outputting min/max coordinates in gmx traj02/08/2019 12:35 AM
2859GROMACSTaskFix uploadedNormalChange ArrayRef iterator type from pointer to std::iterator02/08/2019 11:00 PM
2857GROMACSTaskNewNormalClarify recommended function specifies (constexpr, noexcept, pure)02/04/2019 04:48 AM
2855GROMACSTaskNewNormalAllow compiling GROMACS without C compiler01/31/2019 08:44 PM
2854GROMACSBugNewNormalOnlineHelpUnitTests segfaults on s390x with gcc-9.0.1Paul Bauer02/04/2019 11:17 AM
2853GROMACSBugNewNormalEwaldUnitTests segfault on armv7hl with gcc-9.0.1Paul Bauer02/04/2019 05:34 PM
2852GROMACSBugNewLowthe in-tree regressiontest download can get out of sync with code01/30/2019 03:58 PM
2851Support PlatformsTaskNewNormaluninstall redmine checklist plugin01/30/2019 03:33 PM
2850GROMACSTaskIn ProgressNormalassess Raptor Talos for testingSzilárd Páll02/12/2019 01:14 PM
2848GROMACSBugNewNormalgmx make_ndx ignores last residue in case only CA's are present in GRO file01/30/2019 06:16 AM
2846GROMACSFeatureNewLowSet rpath in FindLibStdCpp.cmake02/02/2019 08:09 AM
2842GROMACSTaskResolvedNormalAdd libstdc++ check02/19/2019 08:45 AM
2840GROMACSFeatureNewNormalTest that functionality does not compile that is not supposed to.01/25/2019 02:35 PMGROMACS - future
2839GROMACSTaskNewNormalmake module and file naming consistent02/04/2019 12:35 PMGROMACS - 2020
2835GROMACSTaskNewNormalMatrix class constraint to upper or lower triangle02/07/2019 02:44 PM
2834GROMACSTaskNewNormalC++ matrix classesChristian Blau01/23/2019 12:19 PMGROMACS - 2020
2833GROMACSTaskNewNormalUpdate topology datastructuresPaul Bauer02/21/2019 04:00 PMGROMACS - 2020
2832GROMACSBugNewLowPaddedVector move operations brokenMark Abraham02/12/2019 03:22 PMGROMACS - 2020
2831GROMACSTaskNewNormalBump required version numbers of infrastructure for 2020Mark Abraham01/28/2019 11:57 AMGROMACS - 2020
2829GROMACSTaskNewNormalmdrun appends when checkpoint specified by -cpi is not found02/19/2019 11:56 AMGROMACS - 2019.2
2828GROMACSBugFeedback wantedNormalInstallation issue on Power 9 system with SIMD support01/18/2019 11:54 AM
2826GROMACSTaskResolvedLowintroduce ssize free function02/07/2019 11:42 AM
2822GROMACSTaskAcceptedNormalMake nbnxn a moduleBerk Hess01/03/2019 03:07 PMGROMACS - 2020
2819GROMACSTaskIn ProgressLowfigure out latest clang + native CUDA that works on our hardware01/14/2019 01:30 PMGROMACS - 2020
2818GROMACSTaskNewNormalbonded GPU kernel fusion12/23/2018 01:46 PM
2817GROMACSFeatureAcceptedNormalGPU X/F buffer ops02/19/2019 02:03 PM
2816GROMACSFeatureNewNormalDevice-side update&constraits, buffer ops and multi-gpu commsAlan Gray02/20/2019 03:45 PMGROMACS - 2020
2806GROMACSFeatureNewNormalSIMD algorithms for ARM SVE // nobnonded cluster and otheres12/12/2018 05:52 PMGROMACS - 2020
2798GROMACSBugNewNormalDefault mpi rank number fails when there are 16 cores and 3 gpusBerk Hess12/11/2018 10:11 PMGROMACS - 2020
2796GROMACSTaskNewLowclarify what mdrun -cpt means01/03/2019 02:09 PM
2795GROMACSTaskNewNormalIncorporate regressiontests into core gromacs02/13/2019 08:17 PMGROMACS - 2020
2793GROMACSTaskNewNormalupdate performance checklistSzilárd Páll02/15/2019 09:10 AMGROMACS - 2019.2
2792GROMACSTaskNewNormalImprovement of PME gather and spread CUDA kernels01/07/2019 11:56 AM
2791GROMACSFeatureIn ProgressNormalImplement a module for lambda-dynamics simulations (lambda_site module)Thomas Ullmann02/08/2019 07:26 PMGROMACS - future
2788GROMACSBugNewNormalPME will not run on AMD GPU with NVidia GPU present01/03/2019 02:24 PM
2787GROMACSTaskNewNormalallow passing flags to allocateDeviceBuffer12/03/2018 01:54 PM
2785GROMACSBugNewNormalInconsistent and erroneous behaviour of trjconv when writing a partial TNG11/30/2018 02:36 PM
2774GROMACSFeatureNewNormalRefactor shell code into its own integratorDavid van der Spoel02/22/2019 10:22 AMGROMACS - 2020
2773GROMACSTaskNewNormalimprove GPU error handling and make such handling uniform across modules11/21/2018 10:28 AMGROMACS - 2020
2772GROMACSTaskNewNormalcheck performance on POWER902/14/2019 04:44 PMGROMACS - 2019.2
2771GROMACSTaskNewNormalSize independent Hessian for normal mode analysis12/08/2018 08:06 PMGROMACS - 2020
2770GROMACSTaskNewNormalchange branch maintenance policy11/29/2018 02:51 PMGROMACS - 2020
2767GROMACSBugNewNormalgrompp warns about md + FEP even for fully coupled states11/19/2018 11:41 AMGROMACS - 2020
2766GROMACSTaskIn ProgressNormalImprove hardware option selectionKevin Boyd12/20/2018 06:40 PMGROMACS - 2020
2764GROMACSTaskNewNormalgmxapi version updates for post release-2019Eric Irrgang11/21/2018 12:53 PM
2763GROMACSBugNewNormalGMXAPI layout / grouping in development docs "modules" page12/14/2018 12:49 PMGROMACS - future
2762GROMACSBugFeedback wantedNormalGPU isue with CUDA 1001/30/2019 06:17 PM
2761GROMACSFeatureNewLowlincs-order 4 is too conservative for some force fields11/16/2018 09:55 AM
2758GROMACSTaskNewLowModernize genconf11/15/2018 07:38 AMGROMACS - future
2756GROMACSTaskNewNormalgmxapi integration testing12/20/2018 10:24 AMGROMACS - 2020
2755GROMACSFeatureNewLowmd5 sums and sha256, sha512 hashesBenson Muite02/19/2019 11:00 PM
2754GROMACSBugNewNormalSimulated Tempering seems to be brokenMichael Shirts02/05/2019 03:58 PM
2752GROMACSBugFeedback wantedLowMemory usage when reading 2019-beta2 .tpr-files with trjconv from version 2018.3Mark Abraham02/19/2019 11:55 AMGROMACS - 2019.2
2740GROMACSBugNewNormalmdrun reports incorrect error with -bonded gpu without gpuMark Abraham11/07/2018 01:59 PM
2739GROMACSFeatureNewNormalParallel continuous tempering and enhanced sampling feature11/13/2018 11:36 PM
2737GROMACSBugFeedback wantedLowAMD OpenCl failes release build in complex testsSzilárd Páll02/15/2019 10:04 AMGROMACS - 2019.2
2735GROMACSTaskNewNormalAllow gmx_genrestr to write correct position restraints for molecules after the first moleculeJoe Jordan11/09/2018 12:19 PMGROMACS - 2020
2734GROMACSBugResolvedNormalregressiontests/kernel core dumps on ppc64lePaul Bauer02/19/2019 06:45 PMGROMACS - 2019.2
2733GROMACSBugBlocked, need infoNormalMdrunUtilityMpiUnitTests timesout on i686 and armv7hl with OpenMPI 2.1.5Paul Bauer11/08/2018 04:27 PM
2730GROMACSTaskNewNormalAdd tests for gmx_genionJoe Jordan11/02/2018 06:42 PMGROMACS - 2020
2728GROMACSBugNewNormalFix NB kernel picking11/02/2018 03:51 PMGROMACS - 2020
2727GROMACSTaskIn ProgressLowMove non-analysis functions out of gmxana01/20/2019 07:48 PMGROMACS - 2020
2723GROMACSTaskNewNormalUpdate mdrun-performance.rst to clearly express the nature of taskJoe Jordan02/14/2019 04:43 PMGROMACS - 2019.2
2722GROMACSBugNewNormalgmxapi may over-manage RPATHMark Abraham12/17/2018 01:31 PMGROMACS - 2020
2719GROMACSBugNewNormalPME broken with Intel OpenCL on OSX11/07/2018 04:31 PM
2715GROMACSFeatureNewNormalAvoid requesting the user to recompile gromacs for Intel OpenCL support10/31/2018 12:16 PMGROMACS - 2020
2713GROMACSFeatureNewNormalConstant offset for external electric fields10/28/2018 12:57 AM
2710GROMACSFeatureNewNormalSeparate dvdl for each molecule (of couple-moltype) when running FEP10/26/2018 10:24 AMGROMACS - 2020
2707GROMACSBugNewNormalInstalled OpenCL files include clh file from gpu_utils directory10/30/2018 04:02 AM
2706GROMACSTaskAcceptedNormalRework classic QM/MM interface11/05/2018 10:06 AMGROMACS - 2020
2702GROMACSBugAcceptedNormalPME gather reduction race in OpenCL (and CUDA)12/12/2018 12:29 PM
2699GROMACSTaskNewNormalTest POWER912/31/2018 11:22 AMGROMACS - 2020
2698GROMACSTaskNewNormalgmxapi documentation integration10/15/2018 04:16 PM
2697GROMACSTaskNewNormalimprove FFT library flavor/version reporting12/10/2018 01:49 PMGROMACS - 2020
2696GROMACSTaskIn ProgressNormalensure PME queue is flushedSzilárd Páll12/31/2018 11:21 AMGROMACS - future
2695GROMACSTaskNewLowbonded GPU module timing 01/21/2019 01:19 PMGROMACS - 2020
2693GROMACSBugNewNormalSeveral memory leaks in mdrun12/18/2018 04:22 AMGROMACS - future
2686GROMACSTaskNewNormaladd tests for gpu bonded interactions11/29/2018 10:44 AMGROMACS - 2020
2682GROMACSTaskNewNormalAdd MSAN configuration10/09/2018 06:28 PM
2675GROMACSTaskIn ProgressNormalbonded CUDA offload task12/31/2018 11:20 AMGROMACS - 2020
2674GROMACSTaskAcceptedNormalImprove domain decomposition for bilayer systems12/07/2018 04:03 PMGROMACS - future
2672GROMACSTaskNewNormalcheck & document execution width requirements in OpenCL12/31/2018 11:20 AMGROMACS - future
2671GROMACSTaskNewNormalreplace constants like M_PI10/05/2018 08:58 AMGROMACS - 2020
2670GROMACSTaskNewLowremove old/backward compatibility OpenCL support from releng10/04/2018 06:06 PM
2667GROMACSFeatureNewNormalSuggested steps for calculating entropy in solution and bindingDavid van der Spoel10/30/2018 02:06 PMGROMACS - 2020
2660GROMACSTaskNewLowrework OpenCL nbnxn kernel constantsSzilárd Páll10/30/2018 12:10 PMGROMACS - 2020
2658GROMACSTaskNewNormalSecondary structure assignment via DSSP as native gromacs code Christian Blau10/09/2018 04:51 PMGROMACS - future
2657GROMACSBugNewNormalBiphasic tutorial09/28/2018 10:02 AM
2650GROMACSTaskNewNormalrevise OpenCL stack recommendations12/31/2018 11:19 AMGROMACS - future
2649GROMACSBugNewNormalVirial calculation necessary for correct energy calculation on GPU12/17/2018 02:32 PMGROMACS - future
2645GROMACSBugNewNormalSecurity09/28/2018 01:16 PM
2644GROMACSTaskNewNormalReplace compute_globalsMark Abraham09/24/2018 05:51 PMGROMACS - future
2643GROMACSFeatureNewLowmdp options and/or docs for anisotropic aspects of implementations09/12/2018 02:23 PM
2641GROMACSFeatureFeedback wantedNormalPossible l-bfgs improvementsDavid van der Spoel09/30/2018 08:47 PM
2637GROMACSBugNewHighgmx solvate tears apart molecules09/11/2018 07:43 PM
2632GROMACSTaskNewLowmake sure cmake defines proper hwloc versionc with cross-compilation enabled12/03/2018 01:35 PMGROMACS - future
2630GROMACSTaskNewNormalgmxapi integration testing09/01/2018 04:33 PM
2628GROMACSBugFix uploadedNormalGMXRC removes trailing colon from existing MANPATH08/28/2018 03:13 PM
2624GROMACSBugNewNormalGPU build system not robust enough09/05/2018 02:00 AM
2623GROMACSTaskResolvedNormalAllow extensible MDModules and forceProviders.10/15/2018 03:44 PM
2622GROMACSFeatureNewLowReduce severity of Berendsen warning08/23/2018 11:16 PMGROMACS - future
2621GROMACSTaskNewNormalFine-Grained API to Describe Force Calculation and Neighbourhood SearchPrashanth Kanduri08/22/2018 11:36 AMGROMACS - future
2620GROMACSFeatureNewNormalMD signaling API08/28/2018 07:10 PM
2616GROMACSTaskNewNormalModel for MD state09/14/2018 05:12 PM
2615GROMACSFeatureNewNormalSwitch to Python310/08/2018 06:48 PMGROMACS - 2020
2611GROMACSBugNewNormalissues with gpu_utils-test with GMX_BUILD_UNITTESTS=OFF and on OSX08/14/2018 07:03 PM
2609GROMACSBugNewLowEvaluating PMF for angle rotations using gmx WHAM08/14/2018 03:15 AMGROMACS - future
2608GROMACSTaskNewNormalRemove code duplication between OpenCL and CUDA09/24/2018 12:47 PM
2607GROMACSBugNewNormalGrompp becomes extremely slow when many pull groups are present08/11/2018 08:54 AM
2606GROMACSBugNewNormalFree Energy Calculation -- Function type Fourier Dih. Not implemented in ip_pert08/10/2018 01:48 AM
2603GROMACSTaskNewNormalAdd ability to properly check coordinate files during testingPaul Bauer10/15/2018 01:16 PMGROMACS - future
2602GROMACSBugNewLowbuild information gets outdated if build tree is reused08/13/2018 09:04 PM
2601GROMACSFeatureNewNormalFree energy calculations, soft-core potentialVytautas Gapsys08/08/2018 03:32 PMGROMACS - future
2600GROMACSBugNewHighcoul-lambdas turns off all coulombic interactions in system instead of the molecule specificed in the couple-moltype08/07/2018 06:50 PM
2598GROMACSBugNewNormalTools using read_next_x cannot read TNG files with sanitzers10/15/2018 01:16 PMGROMACS - future
2596GROMACSFeatureNewNormalConstant potential methodBenson Muite08/09/2018 03:50 PM
2595GROMACSTaskNewNormalReusable Utilities for SchedulesPrashanth Kanduri02/22/2019 03:48 PMGROMACS - future
2594GROMACSFeatureNewNormalMulti-level GMX APIPrashanth Kanduri02/22/2019 03:48 PMGROMACS - future
2590GROMACSTaskNewNormalEssential Dynamics as module providing forcesChristian Blau08/22/2018 05:03 PMGROMACS - future
2587GROMACSFeatureIn ProgressNormalProvide Context (e.g. to runner code) to manage client and runtime environment10/15/2018 03:34 PM
2586GROMACSFeatureIn ProgressNormalVersioned libgmxapi target for build, install, headers, docs10/15/2018 03:39 PM
2585GROMACSFeatureNewNormalInfrastructure supporting external API01/07/2019 01:39 AM
2584GROMACSBugAcceptedNormalregressiontests/complex fails on i686Szilárd Páll02/14/2019 02:44 PMGROMACS - 2019.2
2582GROMACSBugBlocked, need infoNormalCompilation issues with CUDA V9.1.85 and both gcc5 and gcc6 Szilárd Páll07/23/2018 07:46 PM
2581GROMACSFeatureAcceptedNormalUser interface for hybrid Monte Carlo10/15/2018 05:21 PMGROMACS - 2020
2580GROMACSBugFeedback wantedHighsc-coul option yields different free energy estimate on a ligand with zero partial charge09/11/2018 08:10 AM
2579GROMACSFeatureNewNormalAdd dimensionality option to gmx trjconv -center07/19/2018 04:53 PMGROMACS - future
2576GROMACSBugNewNormalgmx potential -correct outputs the wrong potential07/25/2018 02:58 PM
2574GROMACSFeatureNewNormaliForceSchedule AbstractionPrashanth Kanduri02/22/2019 03:48 PMGROMACS - future
2573GROMACSBugNewHighDifferent mdp files describing the same change yield different free energy on the same trajectory07/19/2018 06:52 PM
2570GROMACSFeatureNewNormalBetter string formatting and printing08/06/2018 06:43 AM
2568GROMACSBugNewLowgmx editconf -rotate does not rotate the box07/10/2018 10:27 AMGROMACS - future
2567GROMACSBugNewNormalmake check fails at test 23 SIMD errors07/10/2018 09:35 AM
2564GROMACSBugNewNormalResult Summary Different For Jobs With Different Numbers of Nodes07/05/2018 02:39 PM
2563GROMACSBugNewNormalWindows 7 Compilation with GPU support07/02/2018 09:58 AM
2556GROMACSFeatureNewNormalmake default selections suitable for DNA and RNAMark Abraham06/20/2018 01:48 PM
2555GROMACSBugNewLowbuilding GROMACS 2018.207/03/2018 11:41 PM
2553GROMACSBugAcceptedNormalIncorrect COM velocity correction with frozen atomsBerk Hess12/03/2018 01:15 PMGROMACS - 2020
2547GROMACSFeatureNewLowAdd option of averaging and obtaining error bars for AWH PMFsViveca Lindahl06/06/2018 11:31 AMGROMACS - future
2546GROMACSTaskNewNormalAdd more assertions to AWH codeViveca Lindahl06/06/2018 11:20 AMGROMACS - future
2545GROMACSFeatureNewNormalShould grompp fix periodicity of input files?David van der Spoel10/03/2018 11:32 PMGROMACS - future
2544GROMACSBugNewNormalgmx rmsf does not fix periodicity in reference structureDavid van der Spoel08/21/2018 10:36 AMGROMACS - future
2538GROMACSTaskNewNormalorganize more of the PME GPU code along task-specific linesMark Abraham05/31/2018 05:41 PM
2537GROMACSTaskNewNormalSimplify PME solve reductionAleksei Iupinov10/30/2018 12:08 PMGROMACS - 2020
2535GROMACSTaskNewNormalconsider compiling opencl fft kernels once05/31/2018 01:33 PM
2532GROMACSTaskNewNormalenable queue priorities in OpenCL05/29/2018 02:29 PM
2531GROMACSTaskNewLowConsider optimizing tabulated data access on GPU07/30/2018 12:31 PM
2530GROMACSTaskNewNormalconsider using CUDA Driver API09/23/2018 11:47 PMGROMACS - future
2528GROMACSTaskNewNormalPME GPU tuning12/31/2018 11:18 AMGROMACS - future
2527GROMACSTaskNewNormalRename GpuEventSynchronizer to something more fitting (after mergin PME OpenCL)10/30/2018 04:06 AMGROMACS - future
2526GROMACSBugNewNormalBug of gmx hbond05/30/2018 03:12 PM
2524GROMACSTaskNewNormalstruct alignment/packing for OpenCL host & device code10/30/2018 12:06 PMGROMACS - 2020
2522GROMACSTaskNewNormalOpenCL context duplication10/30/2018 12:07 PMGROMACS - 2020
2521GROMACSTaskNewNormalImplement alternating PME/NB wait for OpenCL10/15/2018 12:39 PM
2520GROMACSTaskNewNormalTreat OpenCL kernel width more diligently05/24/2018 06:21 PM
2519GROMACSTaskNewHighImprove/remove PME OpenCL kernel barriers02/15/2019 06:34 PM
2518GROMACSTaskNewNormalredesign task-assignment code for OpenCL12/28/2018 12:38 PMGROMACS - 2020
2516GROMACSTaskNewNormalSupport PME OpenCL execution width < 16Aleksei Iupinov10/31/2018 09:12 PM
2514GROMACSTaskNewNormalPME OpenCL reductions with intrinsics05/31/2018 12:27 AMGROMACS - future
2513GROMACSBugFeedback wantedNormalref_t and temperature incorrect with coulomb-type = userYu Du05/31/2018 04:05 PM
2501GROMACSTaskNewNormalDocumentation section on log file contentsKevin Boyd10/03/2018 09:48 PMGROMACS - future
2498GROMACSTaskNewNormalOpenCL memory pinning/mapping10/30/2018 12:07 PMGROMACS - 2020
2496GROMACSTaskNewLowfind system xdr properly05/02/2018 02:19 PM
2495GROMACSTaskNewNormalreplace -noconfout with mdp optionMark Abraham10/12/2018 10:34 PMGROMACS - 2020
2492GROMACSTaskNewNormalimplement force calculation via ForceProviders containing collections of IForceProviderMark Abraham09/19/2018 03:13 PMGROMACS - future
2491GROMACSFeatureNewLowAllow constant bias AWH simulationsViveca Lindahl06/05/2018 10:38 PMGROMACS - future
2490GROMACSTaskNewNormalevaluate two-step communicatorsSzilárd Páll10/03/2018 09:47 PMGROMACS - future
2488GROMACSTaskNewNormaluse MPI non-blocking collectives to overlap pull comm04/25/2018 04:19 PM
2483GROMACSBugNewLowgmx dump writes mdp files that can not be parsed by gromppPaul Bauer10/08/2018 10:50 AMGROMACS - future
2482GROMACSBugFeedback wantedNormalAtoms/molecules in freezegrps move and system crashes05/18/2018 07:13 PM
2481GROMACSTaskNewLowUpdate gmx report-methods to write more method information09/20/2018 07:43 AMGROMACS - 2020
2480GROMACSBugNewNormalpdb2gmx does not protonate correctly for united-atom GromosMark Abraham12/17/2018 01:27 PMGROMACS - 2020
2478GROMACSTaskNewLowavoid use of getenv in static initialization04/13/2018 11:57 AM
2475GROMACSTaskNewNormalmake OpenCL 1st class-citizen in the build system10/30/2018 12:01 PMGROMACS - 2020
2473GROMACSBugNewNormalmdrun sometimes stalls due to large coordinates with no constraints04/04/2018 10:15 PM
2469GROMACSTaskNewNormalimplement GPU timer reduction for reporting03/27/2018 05:08 PM
2468GROMACSBugNewLowincorrect GPU timing reported with OpenCL and domain decomposition12/17/2018 01:28 PMGROMACS - future
2464GROMACSTaskNewNormalGPU performance goals overview03/26/2018 10:42 AM
2463GROMACSTaskNewLowPME GPU decomposition03/26/2018 10:42 AM
2462GROMACSTaskNewNormalconsider adding STL misuse tests03/23/2018 01:23 AM
2460GROMACSBugNewNormalAllow inclusion of user libraries through CMake cache variables03/28/2018 08:47 PM
2456GROMACSTaskNewNormalAdd a pull module external potential tests03/15/2018 03:02 PM
2453GROMACSTaskResolvedHighPME OpenCL porting effortAleksei Iupinov01/28/2019 11:42 AMGROMACS - 2020
2452GROMACSTaskIn ProgressNormalReduce data dependencies in mdrun algorithmsBerk Hess03/14/2018 08:47 PM
2448GROMACSTaskAcceptedNormalshould mdrun -multidir permit only one directory?03/21/2018 12:10 PM
2445GROMACSTaskNewNormalDecide if/how to check for incompatible user input to mdrun for bonds and vsites03/13/2018 02:02 PM
2442GROMACSTaskNewNormalPort gmx saxs and gmx sans to c++Joe Jordan06/28/2018 10:06 PMGROMACS - future
2435GROMACSTaskNewNormalidentify and note about/tune task offload in GPU-bound runs03/02/2018 04:08 PM
2429GROMACSFeatureNewNormalAdd option of periodic chain topology to pdb2gmx03/10/2018 01:01 PM
2428GROMACSFeatureNewNormalAdd way of selecting interactive arguments of pdb2gmx by string rather than an index02/27/2018 06:28 PM
2427GROMACSBugNewNormalgmx select gives syntax error for selection involving evaluating simple arithmetic expression02/27/2018 05:15 PM
2426GROMACSFeatureIn ProgressNormalTrajectory analysis tool for functional mode analysis by partial least squares fitting (PLS-FMA)10/03/2018 11:31 PMGROMACS - future
2425GROMACSTaskNewNormaltesting multisim with multiple ranks per simulationMark Abraham11/29/2018 11:20 AMGROMACS - 2020
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