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# Project Tracker Status Priority Subject Assignee Updated Target version
2513 GROMACS Bug Feedback wanted Normal ref_t and temperature incorrect with coulomb-type = user Yu Du 05/31/2018 04:05 PM
2601 GROMACS Feature New Normal Free energy calculations, soft-core potential Vytautas Gapsys 03/05/2019 01:44 AM GROMACS - future
2547 GROMACS Feature New Low Add option of averaging and obtaining error bars for AWH PMFs Viveca Lindahl 06/06/2018 11:31 AM GROMACS - future
2546 GROMACS Task New Normal Add more assertions to AWH code Viveca Lindahl 06/06/2018 11:20 AM GROMACS - future
2491 GROMACS Feature New Low Allow constant bias AWH simulations Viveca Lindahl 06/05/2018 10:38 PM GROMACS - future
3050 GROMACS Bug New Low Fix tests on Solaris Vedran Miletic 07/29/2019 12:38 PM GROMACS - 2020
2224 GROMACS Feature New Normal Proposed feature: conditional stop Vedran Miletic 09/19/2018 03:06 PM GROMACS - 2020
2791 GROMACS Feature In Progress Normal Implement a module for lambda-dynamics simulations (lambda_site module) Thomas Ullmann 03/01/2019 01:36 AM GROMACS - future
1010 GROMACS Task In Progress Normal Better support for multiple AnalysisData datasets Teemu Murtola 07/11/2016 08:23 PM
920 GROMACS Task In Progress Normal Add test framework for trajectory analysis modules Teemu Murtola 07/11/2016 08:27 PM
869 GROMACS Task In Progress Normal Make analysis data histogramming and multipoint data easier to use in parallel Teemu Murtola 07/11/2016 08:28 PM
867 GROMACS Task In Progress Normal Update Doxygen documentation for C++ code Teemu Murtola 07/11/2016 08:28 PM
3178 GROMACS Bug Accepted Normal Fatal Error when launching mdrun on host with busy/unavailable GPU(s) Szilárd Páll 10/28/2019 10:38 PM GROMACS - 2019.5
3143 GROMACS Task New Normal move the non-force accumulation/accounting tasks out of the GPU wait functions Szilárd Páll 10/14/2019 05:14 PM GROMACS - 2020
3071 GROMACS Bug Accepted Normal complex.nbnxn-ljpme-LB-geometric failing with OpenCL timing debug mode assertions Szilárd Páll 09/02/2019 10:19 PM GROMACS - 2020
3057 GROMACS Task New Normal re-enable fusion on Power8/9 Szilárd Páll 08/12/2019 11:41 AM GROMACS - 2020
2882 GROMACS Task New Normal evaluate different storage layouts for GPU coordinates/changes/forces Szilárd Páll 03/07/2019 06:21 PM
2850 GROMACS Task In Progress Normal assess Raptor Talos for testing Szilárd Páll 02/12/2019 01:14 PM
2737 GROMACS Bug Accepted Low AMD OpenCl failes release build in complex tests Szilárd Páll 11/01/2019 03:25 PM GROMACS - 2020-beta3
2696 GROMACS Task In Progress Normal ensure PME queue is flushed Szilárd Páll 12/31/2018 11:21 AM GROMACS - future
2660 GROMACS Task New Low rework OpenCL nbnxn kernel constants Szilárd Páll 10/30/2018 12:10 PM GROMACS - 2020
2582 GROMACS Bug Blocked, need info Normal Compilation issues with CUDA V9.1.85 and both gcc5 and gcc6 Szilárd Páll 07/23/2018 07:46 PM
2490 GROMACS Task New Normal evaluate two-step communicators Szilárd Páll 10/03/2018 09:47 PM GROMACS - future
2379 GROMACS Task New Normal check leftover FIXMEs in r2018 Szilárd Páll 12/31/2018 11:16 AM GROMACS - future
1943 GROMACS Task Accepted Low make sure releases are submitted early for Debian Experimental Szilárd Páll 12/31/2018 11:15 AM GROMACS - 2020
1515 GROMACS Task New Normal improve g_bar output Szilárd Páll 07/11/2016 08:10 PM
1464 GROMACS Feature New Normal implement PP-PME re-balancing Szilárd Páll 10/16/2015 08:34 AM GROMACS - future
1456 GROMACS Task New Low remove the use of nbat->alloc/free pointers Szilárd Páll 06/20/2015 11:53 PM
1211 GROMACS Task New Low improve use of preprocessor macros in CUDA kernels Szilárd Páll 01/12/2015 06:42 PM GROMACS - future
948 GROMACS Task New Normal C++ thread synchronization primitives Sander Pronk 07/11/2016 08:24 PM
1030 GROMACS Feature Fix uploaded Low adding -tu option to some analysis tools Rossen Apostolov 07/11/2016 08:22 PM
694 Support Platforms Feature Feedback wanted Normal Write instructions/policy for issue handling Rossen Apostolov 05/31/2017 05:41 PM
629 Support Platforms Task In Progress Normal List of users needs cleanup Rossen Apostolov 02/21/2018 02:07 PM
996 GROMACS Task New Normal C++ MPI Framework Roland Schulz 07/14/2014 11:53 AM GROMACS - future
2621 GROMACS Task New Normal Fine-Grained API to Describe Force Calculation and Neighbourhood Search Prashanth Kanduri 08/22/2018 11:36 AM GROMACS - future
2595 GROMACS Task New Normal Reusable Utilities for Schedules Prashanth Kanduri 02/22/2019 03:48 PM GROMACS - future
2594 GROMACS Feature New Normal Multi-level GMX API Prashanth Kanduri 02/22/2019 03:48 PM GROMACS - future
2574 GROMACS Feature New Normal iForceSchedule Abstraction Prashanth Kanduri 03/29/2019 05:20 PM GROMACS - future
2045 GROMACS Task New Normal API design and language bindings Peter Kasson 10/23/2019 09:16 AM
1786 GROMACS Task New Normal Python style standards in developer docs Peter Kasson 07/30/2015 05:45 PM
3193 GROMACS Bug New Normal Ununsed parameter warnings in pme code Paul Bauer 11/01/2019 09:40 AM GROMACS - 2020-beta3
3116 GROMACS Bug New Normal regressiontests/freeenergy core dumps on ppc64le Paul Bauer 10/04/2019 10:52 PM
3113 GROMACS Bug New Low Use of read_tps_conf is depecrated Paul Bauer 10/01/2019 11:36 AM GROMACS - 2021-infrastructure-stable
3035 GROMACS Task New Normal Provide central logger in wrapper binary Paul Bauer 09/06/2019 02:34 PM GROMACS - 2021-infrastructure-stable
2916 GROMACS Task New Normal Decide future of symtab Paul Bauer 09/06/2019 02:35 PM GROMACS - 2021-infrastructure-stable
2854 GROMACS Bug New Normal OnlineHelpUnitTests segfaults on s390x with gcc-9.0.1 Paul Bauer 02/04/2019 11:17 AM
2853 GROMACS Bug New Normal EwaldUnitTests segfault on armv7hl with gcc-9.0.1 Paul Bauer 02/04/2019 05:34 PM
2833 GROMACS Task New Normal Update topology datastructures Paul Bauer 04/02/2019 12:39 PM GROMACS - 2020
2734 GROMACS Bug In Progress Normal regressiontests/kernel core dumps on ppc64le Paul Bauer 06/15/2019 04:12 PM GROMACS - future
2733 GROMACS Bug Blocked, need info Normal MdrunUtilityMpiUnitTests timesout on i686 and armv7hl with OpenMPI 2.1.5 Paul Bauer 11/08/2018 04:27 PM
2603 GROMACS Task New Normal Add ability to properly check coordinate files during testing Paul Bauer 10/15/2018 01:16 PM GROMACS - future
2483 GROMACS Bug New Low gmx dump writes mdp files that can not be parsed by grompp Paul Bauer 10/08/2018 10:50 AM GROMACS - future
2396 GROMACS Task New Normal Refactor trajectoryanalysis module to allow handling of trajectory frame manipulation Paul Bauer 10/08/2018 07:29 PM GROMACS - 2020
2383 GROMACS Task New Normal Add JSON interface to write and read files Paul Bauer 01/16/2018 02:01 PM GROMACS - future
2943 GROMACS Task New Normal Rename Integrator Pascal Merz 05/23/2019 08:04 PM GROMACS - 2020
2944 GROMACS Feature New Normal Roadmap for thermostats / barostats in new propagation/integration scheme Michael Shirts 05/08/2019 05:50 PM GROMACS - 2020
2754 GROMACS Bug New Normal Simulated Tempering seems to be broken Michael Shirts 02/05/2019 03:58 PM
2186 GROMACS Feature New Low Potential change for logical improvements: move control of constraints purely to the .mdp Michael Shirts 11/27/2018 11:27 AM GROMACS - future
2137 GROMACS Feature New Normal Preliminary refactoring of constraints and update machinery. Michael Shirts 03/11/2017 08:32 AM GROMACS - future
2070 GROMACS Feature In Progress Normal Physical validation testing Michael Shirts 10/12/2018 10:36 PM GROMACS - 2020
1654 GROMACS Feature New Normal How to carry out movement between chemical end states in a multiple end state framework? Michael Shirts 07/11/2016 08:05 PM
1653 GROMACS Feature New Normal Decide how to represent multiple lambda states in the .top file and how to parse them Michael Shirts 06/05/2018 03:58 PM
1652 GROMACS Feature New Normal Decide how to represent multiple lambda states internally Michael Shirts 06/05/2018 03:58 PM
1648 GROMACS Bug Feedback wanted Normal Atoms with zero LJ parameters but partial charges appear to cause crashes in free energy calculations when perturbed in the presence of other charges Michael Shirts 06/25/2015 06:07 AM
1562 GROMACS Feature New Normal introducing a Monte Carlo framework (first application: MC barostat) Michael Shirts 07/11/2016 08:08 PM
1509 GROMACS Task New Low Reduce the distance dependence of shifted potentials for free energies if possible Michael Shirts 07/11/2016 08:10 PM
1442 GROMACS Bug Feedback wanted Normal Not consistent solvation free energies differencies Michael Shirts 07/11/2016 08:13 PM
1339 GROMACS Bug New Normal Center of mass drift with Nose-Hoover, MTTK and md-vv Michael Shirts 06/18/2015 08:53 PM GROMACS - future
1335 GROMACS Feature New Normal Improved interaction of free energies with pull code to better support Hamiltonian replica exchange with umbrella sampling Michael Shirts 05/13/2014 10:38 AM GROMACS - future
1332 GROMACS Feature In Progress Normal Supporting multiple end states instead of just A and B Michael Shirts 06/05/2018 03:58 PM
1303 GROMACS Feature New Normal Adding lambda dependent distance for pull code Michael Shirts 07/11/2016 08:18 PM
1246 GROMACS Task New Normal expanded ensemble .tpr cannot be rerun Michael Shirts 06/19/2015 01:56 PM
1142 GROMACS Feature New Low Synchronizing the differences between point estimation and histogram estimation for free energies Michael Shirts 02/20/2014 08:27 PM GROMACS - future
1137 GROMACS Feature New Normal Proposal for integrator framework (do_md) in future GROMACS Michael Shirts 02/21/2017 12:48 AM GROMACS - future
3131 GROMACS Task New Normal support ccache with clang-tidy Mark Abraham 10/29/2019 05:41 PM GROMACS - 2020-rc1
2889 GROMACS Task New Normal update grompp warnings for brevity, usefulness and actionability Mark Abraham 03/11/2019 02:15 PM GROMACS - 2020
2877 GROMACS Task New Normal use gmx::Options more Mark Abraham 04/02/2019 06:14 PM GROMACS - 2020
2832 GROMACS Bug New Low PaddedVector move operations broken Mark Abraham 02/12/2019 03:22 PM GROMACS - 2020
2740 GROMACS Bug New Normal mdrun reports incorrect error with -bonded gpu without gpu Mark Abraham 11/07/2018 01:59 PM
2722 GROMACS Bug New Normal gmxapi may over-manage RPATH Mark Abraham 10/16/2019 10:28 AM GROMACS - 2020-beta3
2644 GROMACS Task New Normal Replace compute_globals Mark Abraham 09/24/2018 05:51 PM GROMACS - future
2556 GROMACS Feature New Normal make default selections suitable for DNA and RNA Mark Abraham 06/20/2018 01:48 PM
2538 GROMACS Task New Normal organize more of the PME GPU code along task-specific lines Mark Abraham 05/31/2018 05:41 PM
2495 GROMACS Task New Normal replace -noconfout with mdp option Mark Abraham 10/12/2018 10:34 PM GROMACS - 2020
2492 GROMACS Task New Normal implement force calculation via ForceProviders containing collections of IForceProvider Mark Abraham 09/19/2018 03:13 PM GROMACS - future
2480 GROMACS Bug New Normal pdb2gmx does not protonate correctly for united-atom Gromos Mark Abraham 12/17/2018 01:27 PM GROMACS - 2020
2425 GROMACS Task New Normal testing multisim with multiple ranks per simulation Mark Abraham 11/29/2018 11:20 AM GROMACS - 2020
2423 GROMACS Task New Normal modernize constraints code Mark Abraham 09/19/2018 03:01 PM GROMACS - future
2395 GROMACS Task In Progress Normal break up commrec Mark Abraham 09/19/2018 03:13 PM GROMACS - 2020
2229 GROMACS Feature New High Full Object Oriented Modularization of GROMACS MDRUN Codebase Mark Abraham 08/22/2018 05:03 PM GROMACS - future
2090 GROMACS Feature New Normal redirecting stdout or stderr for testing Mark Abraham 12/15/2016 03:15 AM
2020 GROMACS Bug New Normal Possible issue with md-vv integrator Mark Abraham 03/11/2017 08:30 AM
1963 GROMACS Task New Low collect examples of systems where users tried to do something that performed badly Mark Abraham 08/09/2016 07:30 AM
1947 GROMACS Task New Normal Consider fixing corner case in TinyXML2 Mark Abraham 04/19/2016 01:40 AM
1937 GROMACS Task New Low stop supporting changing CUDA host compiler Mark Abraham 10/15/2018 05:19 PM GROMACS - future
1793 GROMACS Task New Normal cleanup of integration loop Mark Abraham 10/31/2018 10:49 PM GROMACS - future
1781 GROMACS Task Accepted Normal re-design benchmarking functionality Mark Abraham 10/08/2018 07:04 PM GROMACS - 2020
1758 GROMACS Task New Normal Verlet scheme reorganization / modularization Mark Abraham 07/20/2015 06:33 PM GROMACS - future
1518 GROMACS Feature New Low Enable automatic build checking for newer versions Mark Abraham 06/04/2014 04:13 PM GROMACS - future
1505 GROMACS Task New Normal improve handling of logging Mark Abraham 01/02/2019 06:06 PM
1500 GROMACS Feature New Normal Post-5.0 feature clean-up plan Mark Abraham 08/26/2019 03:47 PM
1490 GROMACS Task New Normal Usage of forward declarations vs typedef vs #include Mark Abraham 01/21/2015 10:23 AM
1448 GROMACS Bug New Normal multiple successive crashes during REMD can lead to .log files that do not represent the actual replica exchanges to match the .xtc files (complicating demultiplexing) Mark Abraham 06/23/2016 03:15 PM
1411 GROMACS Task New Normal Future of thread_mpi Mark Abraham 02/26/2018 04:56 PM GROMACS - future
1397 GROMACS Feature New Normal gmx eneconv -offset 1.998 -dt 2 is broken for large times Mark Abraham 06/12/2014 01:31 AM GROMACS - future
1373 GROMACS Task New Low Add missing nbnxn tests Mark Abraham 06/09/2014 08:36 PM
1347 GROMACS Feature New Normal future of tables Mark Abraham 03/27/2019 05:24 PM GROMACS - future
1247 GROMACS Feature New Normal fix hardcoded references to atom names in analysis tools Mark Abraham 06/12/2014 01:20 AM GROMACS - future
1214 GROMACS Task New Normal Keep track of important changes for Changelog Mark Abraham 06/26/2013 11:24 AM
1190 GROMACS Bug New Normal Use of FORCE in setting cached variables Mark Abraham 06/17/2014 06:09 AM
1056 GROMACS Task Accepted Normal status of fft5d_threads and fftw3_threads functionality Mark Abraham 07/11/2016 08:21 PM
765 GROMACS Task New Normal Improving serialization of data structures prior to communication Mark Abraham 05/13/2014 10:04 AM GROMACS - future
3117 GROMACS Feature New Normal Coulomb FEP PME on GPU Magnus Lundborg 10/04/2019 09:16 AM GROMACS - future
2818 GROMACS Task In Progress Normal bonded GPU kernel fusion Magnus Lundborg 07/03/2019 09:01 PM
2188 TNG trajectory library Feature Resolved High Masses missing from TNG specification Magnus Lundborg 06/13/2017 05:08 PM
1864 GROMACS Feature New Normal write tng files with energies Magnus Lundborg 07/11/2016 08:00 PM
1367 TNG trajectory library Feature In Progress Normal Break tng_io.c into smaller files Magnus Lundborg 10/25/2013 10:49 AM TNG trajectory library - version 1
1252 TNG trajectory library Bug Feedback wanted Normal residual ids and atomIDs Magnus Lundborg 06/12/2013 10:35 AM TNG trajectory library - version 1
1229 TNG trajectory library Feature Resolved Normal Selection groups Magnus Lundborg 11/29/2013 04:38 PM TNG trajectory library - version 1
1200 TNG trajectory library Feature New Normal Field for the PDB format 'segment identifier' Magnus Lundborg 04/24/2013 09:32 AM TNG trajectory library - version 2
1199 TNG trajectory library Feature New Normal residue numbering Magnus Lundborg 04/24/2013 09:33 AM TNG trajectory library - version 2
1198 TNG trajectory library Feature In Progress Normal Full documentation for the high-level API Magnus Lundborg 06/25/2013 10:05 PM TNG trajectory library - version 2
2766 GROMACS Task In Progress Normal Improve hardware option selection Kevin Boyd 12/20/2018 06:40 PM GROMACS - 2020
2501 GROMACS Task New Normal Documentation section on log file contents Kevin Boyd 10/03/2018 09:48 PM GROMACS - future
2368 GROMACS Task In Progress Normal update implementation of gmx msd Kevin Boyd 11/03/2018 07:43 PM GROMACS - future
868 GROMACS Feature In Progress Normal Implement parallelization support to analysis framework Kevin Boyd 02/07/2019 02:08 AM GROMACS - 2020
3189 GROMACS Task New High implement heuristics for switching between different spread/gather kernel layouts Jonathan Vincent 11/06/2019 04:27 PM GROMACS - 2020-beta3
2735 GROMACS Task New Normal Allow gmx_genrestr to write correct position restraints for molecules after the first molecule Joe Jordan 11/09/2018 12:19 PM GROMACS - 2020
2730 GROMACS Task New Normal Add tests for gmx_genion Joe Jordan 11/02/2018 06:42 PM GROMACS - 2020
2723 GROMACS Task New Normal Update mdrun-performance.rst to clearly express the nature of task Joe Jordan 10/21/2019 04:13 PM GROMACS - 2020
2442 GROMACS Task New Normal Port gmx saxs and gmx sans to c++ Joe Jordan 06/28/2018 10:06 PM GROMACS - future
2876 GROMACS Bug New Normal 2019.1 make check fails on AVX and AVX2 (Intel 2018u3) Erik Lindahl 03/08/2019 10:32 AM
2874 GROMACS Task New Normal Refactor Gromacs (cluster) neighborlist into separate module Erik Lindahl 02/28/2019 11:36 AM
2216 GROMACS Task New Normal GROMACS SIMD acceleration: generation 3 Erik Lindahl 07/17/2017 06:57 PM GROMACS - future
1666 GROMACS Feature New Normal new approach for Verlet-scheme kernel generation Erik Lindahl 10/08/2018 07:04 PM GROMACS - future
1618 GROMACS Bug In Progress Normal g_protonate segfaults unconditionally Erik Lindahl 08/17/2015 02:10 PM
1168 GROMACS Feature In Progress Low g_density does not do what users think it does, given PBC over z and constant pressure simulation Erik Lindahl 10/20/2018 12:49 AM GROMACS - future
843 GROMACS Feature New Low g_helixorient could benefit from more documentation Erik Lindahl 05/23/2014 02:02 PM
3179 GROMACS Feature New Normal Clarify access to parallel data outputs Eric Irrgang 10/26/2019 12:23 PM
3175 GROMACS Task Fix uploaded Normal update bundled pybind11 headers to v2.4.3 for Python 3.8 updates Eric Irrgang 10/25/2019 11:28 AM GROMACS - 2020-beta3
3174 GROMACS Task Feedback wanted Low Proposed gmxapi syntax update: "input" and "output" key word arguments -> "inputs" and "outputs" Eric Irrgang 10/23/2019 06:34 PM
3150 GROMACS Bug New Normal gmxapi data type annotations are confusing and inadequate Eric Irrgang 10/22/2019 03:08 PM GROMACS - 2021-infrastructure-stable
3149 GROMACS Feature New Normal Python user interface for obtaining simulation artifacts as files. Eric Irrgang 10/15/2019 06:21 PM
3148 GROMACS Feature New Normal Roadmap for gmxapi filesystem interactions. Eric Irrgang 10/15/2019 06:23 PM GROMACS - 2021-infrastructure-stable
3147 GROMACS Feature New Normal gmxapi workflow checkpointing Eric Irrgang 10/15/2019 06:18 PM GROMACS - 2021-infrastructure-stable
3141 GROMACS Bug New Normal gmxapi File placeholders missing from beta release Eric Irrgang 10/15/2019 03:57 PM GROMACS - 2020
3140 GROMACS Feature New Normal Allow explicit input definition for gmxapi.operation function wrapper Eric Irrgang 10/15/2019 03:56 PM GROMACS - 2020
3139 GROMACS Task New Normal gmxapi Futures should be subscribable Eric Irrgang 10/15/2019 03:56 PM
3136 GROMACS Bug New Normal gmxapi.operation data flow topology unclear or incomplete Eric Irrgang 10/22/2019 03:09 PM GROMACS - 2020-beta3
3134 GROMACS Feature Feedback wanted Normal gmxapi Python exception names may need improvement Eric Irrgang 10/13/2019 01:50 PM
3133 GROMACS Task New Normal Cookiecutter for sample_restraint Eric Irrgang 10/13/2019 01:07 PM GROMACS - 2020
3130 GROMACS Task New Normal Interim handling of gmxapi data references. Eric Irrgang 10/22/2019 03:09 PM GROMACS - 2020-beta3
3038 GROMACS Feature New Normal Improvements to MD plugin development environment Eric Irrgang 07/17/2019 02:15 PM GROMACS - 2020
3027 GROMACS Task In Progress Normal Move sample_restraint development from GitHub to Gerrit Eric Irrgang 11/01/2019 03:23 PM GROMACS - 2020-beta3
2996 GROMACS Feature New Normal gmxapi execution model Eric Irrgang 06/24/2019 02:16 PM GROMACS - 2020
2993 GROMACS Feature New Normal Scalar and structured type expression and definitions for API Eric Irrgang 10/17/2019 09:55 AM
2912 GROMACS Task Resolved Normal C++ extension module for Python bindings Eric Irrgang 07/05/2019 09:00 AM
2895 GROMACS Task Resolved Normal gmxapi Output proxy establishes execution dependency. Eric Irrgang 03/29/2019 05:18 PM GROMACS - 2020
2894 GROMACS Task Resolved Normal Wrap importable Python code. Eric Irrgang 05/09/2019 11:30 AM GROMACS - 2020
2893 GROMACS Task Resolved Normal Integrate gmxapi Python package Eric Irrgang 10/23/2019 09:16 AM GROMACS - 2020
2764 GROMACS Task New Normal gmxapi version updates for post release-2019 Eric Irrgang 11/21/2018 12:53 PM
3172 GROMACS Feature New Normal QM/MM Interface with CP2K Dmitry Morozov 10/22/2019 12:35 PM GROMACS - future
3049 GROMACS Bug New Low gmx nmeig should plot a real infrared spectrum David van der Spoel 09/24/2019 03:25 PM GROMACS - future
2866 GROMACS Feature New Normal Alternative non-bonded potentials David van der Spoel 03/05/2019 03:50 PM GROMACS - future
2774 GROMACS Feature New Normal Refactor shell code into its own integrator David van der Spoel 03/29/2019 05:20 PM GROMACS - 2020
2667 GROMACS Feature New Normal Suggested steps for calculating entropy in solution and binding David van der Spoel 10/30/2018 02:06 PM GROMACS - 2020
2545 GROMACS Feature New Normal Should grompp fix periodicity of input files? David van der Spoel 10/03/2018 11:32 PM GROMACS - future
2544 GROMACS Bug New Normal gmx rmsf does not fix periodicity in reference structure David van der Spoel 08/21/2018 10:36 AM GROMACS - future
2451 GROMACS Feature Resolved Normal Linear virtual sites with fixed distance David van der Spoel 09/16/2019 01:15 PM
2052 GROMACS Bug New Low trjconv does not recognize periodic molecules David van der Spoel 01/12/2018 11:05 AM
2034 GROMACS Feature New Normal Unit tests for bonded forces David van der Spoel 06/29/2019 10:22 AM GROMACS - future
1667 GROMACS Bug New Normal gmx convert-tpr writes wrong number of mol in output tpr David van der Spoel 06/27/2016 08:29 PM
1498 GROMACS Feature New Low g_dipoles does not work properly with ionic systems David van der Spoel 07/11/2016 08:11 PM
1481 GROMACS Bug New Low g_chi output file chi.log reports atomic definitions for phi and psi that do not correspond to the angles output in the .xvg files David van der Spoel 06/12/2014 01:37 PM
1422 GROMACS Feature New Normal CSH angle incorrect with GROMOS force field and virtual sites David van der Spoel 06/12/2014 12:01 AM
1377 GROMACS Feature Feedback wanted Low Replica exchange if replicas not in ascendent T David van der Spoel 06/23/2016 03:48 PM
1354 GROMACS Bug New Normal Constant acceleration NEMD is broken. David van der Spoel 01/09/2019 04:42 PM
1323 GROMACS Task New Normal determine future of existing tools for David van der Spoel 12/04/2018 11:53 AM
1235 GROMACS Bug New Normal peptide dihedral angle definitions violate IUPAC David van der Spoel 06/19/2015 12:24 AM GROMACS - future
1167 GROMACS Feature New Low trjconv -center would be more intuitive if it centered the center of mass, not the midpoint between minimum and maximum values David van der Spoel 06/23/2014 04:13 AM GROMACS - future
1166 GROMACS Bug New Low g_order is incorrect for unsaturated carbons David van der Spoel 06/18/2017 04:40 PM GROMACS - future
2984 GROMACS Feature New Normal More Extensive Selections Examples Dallas Warren 06/18/2019 11:50 PM
1849 GROMACS Feature New Normal expanded ensemble -- Adaptive Integration Method Christopher Mirabzadeh 07/11/2016 08:01 PM
3096 GROMACS Task New Normal Multiple time-stepping: correct coupling algorithms, virial calculation and energy output Christian Blau 09/18/2019 02:18 PM GROMACS - 2021-infrastructure-stable
3076 GROMACS Task New Normal Selectively activate MdModules during simulation instead of instantiating all of them Christian Blau 09/05/2019 11:36 AM GROMACS - 2021-infrastructure-stable
3072 GROMACS Task New Normal Use gmx::index for indexing instead of int Christian Blau 09/03/2019 04:23 PM GROMACS - 2021-infrastructure-stable
3069 GROMACS Feature New Low Iterator over span and indices into this span (zip-style iterator) Christian Blau 08/29/2019 11:11 AM GROMACS - future
3066 GROMACS Bug New Normal Gauss transform and density fit classes should operate on real values instead of float Christian Blau 08/26/2019 11:53 AM
2945 GROMACS Task New Normal Give MdModules access to simulation resources (e.g. atom selection manager or communication infrastructure) Christian Blau 05/19/2019 01:26 PM GROMACS - 2020
2925 GROMACS Bug New Normal BasicVector addition operator yields unexpected result when adding scalar Christian Blau 04/20/2019 05:39 PM GROMACS - 2020
2901 GROMACS Feature New Normal Declare external Resources in mdp / tpr files. Christian Blau 03/27/2019 04:27 PM GROMACS - 2020
2834 GROMACS Task New Normal C++ matrix classes Christian Blau 01/23/2019 12:19 PM GROMACS - 2020
2658 GROMACS Task New Normal Secondary structure assignment via DSSP as native gromacs code Christian Blau 10/09/2018 04:51 PM GROMACS - future
2590 GROMACS Task New Normal Essential Dynamics as module providing forces Christian Blau 08/22/2018 05:03 PM GROMACS - future
2282 GROMACS Feature New Normal Density map toolset Christian Blau 03/21/2019 06:08 PM GROMACS - future
2281 GROMACS Task In Progress Normal Represent data on regularly spaced N-dimensional grids. Christian Blau 08/06/2019 08:48 AM GROMACS - 2020
2017 GROMACS Task In Progress Normal Modularize simulation option storage and reading from mdp files Christian Blau 04/06/2018 06:07 PM GROMACS - future
2005 GROMACS Feature New Normal Full Correlation Analysis (FCA) as Trajectory Analysis Module Christian Blau 02/07/2018 02:19 PM GROMACS - future
2283 GROMACS Feature New Normal Force distribution analysis Bernd Doser 10/27/2017 11:44 AM
3173 GROMACS Bug Resolved Normal Illegal memory access in free-energy calculations Berk Hess 10/23/2019 01:30 PM GROMACS - 2019.5
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