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# Project Tracker Status Priority Subject Assignee Updated Target version
2427 GROMACS Bug New Normal gmx select gives syntax error for selection involving evaluating simple arithmetic expression 02/27/2018 05:15 PM
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
2576 GROMACS Bug New Normal gmx potential -correct outputs the wrong potential 07/25/2018 02:58 PM
1602 GROMACS Feature New Low gmx order S per slice along all 3 axes 09/22/2014 07:25 AM
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
1583 GROMACS Bug New Normal gmx msd with mol flag requires excessive memory 12/18/2017 03:34 PM
3284 GROMACS Bug New Normal gmx msd cannot output two xvg files as suggested by command line option Christian Blau 01/08/2020 04:50 PM GROMACS - 2021-infrastructure-stable
2848 GROMACS Bug New Normal gmx make_ndx ignores last residue in case only CA's are present in GRO file 01/30/2019 06:16 AM
3332 GROMACS Feature New Normal gmx helixorient doesn't have a -tu option to change time unit 01/22/2020 11:57 AM
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
2568 GROMACS Bug New Low gmx editconf -rotate does not rotate the box 07/10/2018 10:27 AM 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
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
1730 GROMACS Bug New Normal gmx compare does not compare all fields of a .tpr 06/12/2015 09:33 PM GROMACS - future
3448 GROMACS Bug New Normal GMX 2020.1 - Multidir simulations can stop at different times when killed by job manager 03/23/2020 02:50 PM
2373 GROMACS Bug New Low gmx -nice can't work 01/04/2018 11:17 AM
3361 GROMACS Task New Normal Gitlab source archive contains files from build directory Paul Bauer 02/25/2020 10:13 AM GROMACS - 2020.2
2149 Support Platforms Bug New Normal gerrit server excessive CPU usage 04/05/2017 07:25 PM
3378 GROMACS Feature New Normal genion usage without stdin (facilitates use in gmx python api) 02/13/2020 12:04 PM
2954 GROMACS Bug New Normal genion changes residue numbering 05/26/2019 12:08 AM
3307 GROMACS Feature New Normal General interface for communication between simulation ranks 01/22/2020 03:22 PM GROMACS - 2021-refactoring
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
1411 GROMACS Task New Normal Future of thread_mpi Mark Abraham 02/26/2018 04:56 PM GROMACS - future
1829 GROMACS Task New Normal Future of thread level parallelism 11/18/2016 05:29 PM
1347 GROMACS Feature New Normal future of tables Berk Hess 01/09/2020 02:37 PM GROMACS - future
3370 GROMACS Task New High Further improvements to GPU Buffer Ops and Comms 03/04/2020 01:38 PM
1862 GROMACS Task New Normal Fully replace t_topology by gmx_mtop_t 02/13/2019 04:53 PM
2229 GROMACS Feature New High Full Object Oriented Modularization of GROMACS MDRUN Codebase Mark Abraham 08/22/2018 05:03 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
3075 GROMACS Bug New Normal Frozen atoms are moving Erik Lindahl 12/27/2019 10:51 AM
2601 GROMACS Feature New Normal Free energy calculations, soft-core potential Vytautas Gapsys 02/10/2020 11:29 AM GROMACS - future
2606 GROMACS Bug New Normal Free Energy Calculation -- Function type Fourier Dih. Not implemented in ip_pert 08/10/2018 01:48 AM
2283 GROMACS Feature New Normal Force distribution analysis Bernd Doser 10/27/2017 11:44 AM
3050 GROMACS Bug New Low Fix tests on Solaris Vedran Miletic 02/27/2020 11:05 AM GROMACS - 2020.2
1247 GROMACS Feature New Normal fix hardcoded references to atom names in analysis tools Mark Abraham 06/12/2014 01:20 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
3385 GROMACS Bug New Normal FindLibStdCpp.cmake - wrong sanity check for clang 03/04/2020 06:59 PM
2496 GROMACS Task New Low find system xdr properly 05/02/2018 02:19 PM
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
987 Support Platforms Feature New Normal Feature wishlist should be moved to Redmine 08/03/2012 12:22 PM
3304 GROMACS Bug New Normal Failure in Log Output for Expanded Ensemble Weights using Simulated Tempering in GROMACS 2019.5 Michael Shirts 03/01/2020 03:23 PM GROMACS - 2020.2
3198 GROMACS Bug New Normal Fails to build on FreeBSD with Clang since f7940fa01e8b6ef0703236b53721cca2d81b40d3 Use gmock and gtest targets from googletest-release-1.8.0 11/06/2019 12:20 PM
2924 GROMACS Bug New Normal Failing version check when reading new tpr file with older gromacs version 04/12/2019 10:52 AM
1811 GROMACS Bug New Normal Extrae build issues 12/13/2017 03:43 AM
1972 GROMACS Feature New Normal external potential modules for refinement against experimental data 08/22/2018 05:03 PM GROMACS - future
3013 GROMACS Task New Normal Extend logging levels in MDLogger 09/06/2019 02:34 PM GROMACS - 2021-infrastructure-stable
3329 GROMACS Task New Normal Extend energy comparison testing framework 01/22/2020 09:51 AM GROMACS - 2021-refactoring
3356 GROMACS Task New Normal Expose setting of random seed to API 01/29/2020 06:16 PM GROMACS - 2021
3196 GROMACS Bug New Normal ExponentialMovingAverage.DeterminesCorrectlyIfIncreasing failing 11/01/2019 11:28 PM
1994 GROMACS Feature New Low explore using JIT for CUDA 07/11/2016 10:20 PM GROMACS - future
3001 GROMACS Task New Normal explore simplifying virial and shift force reduction 12/27/2019 04:30 PM GROMACS - 2021
1246 GROMACS Task New Normal expanded ensemble .tpr cannot be rerun Michael Shirts 06/19/2015 01:56 PM
1849 GROMACS Feature New Normal expanded ensemble -- Adaptive Integration Method Christopher Mirabzadeh 07/11/2016 08:01 PM
3295 GROMACS Feature New Normal Expand gmxapi.modify_input use cases. Eric Irrgang 01/16/2020 05:13 PM GROMACS - 2021-refactoring
1828 GROMACS Task New Normal Exception handling in mdrun 10/07/2015 11:36 AM
2853 GROMACS Bug New Normal EwaldUnitTests segfault on armv7hl with gcc-9.0.1 Paul Bauer 02/04/2019 05:34 PM
2490 GROMACS Task New Normal evaluate two-step communicators Szilárd Páll 10/03/2018 09:47 PM GROMACS - future
3031 GROMACS Task New Normal evaluate the impact of particle order on PME 12/27/2019 04:29 PM GROMACS - 2021
2882 GROMACS Task New Normal evaluate different storage layouts for GPU coordinates/changes/forces Szilárd Páll 03/07/2019 06:21 PM
2883 GROMACS Bug New Normal essentialdynamics fail with Intel MPI 03/08/2019 03:10 AM
2590 GROMACS Task New Normal Essential Dynamics as module providing forces Christian Blau 08/22/2018 05:03 PM GROMACS - future
2360 GROMACS Bug New Low error at counter reset with PME-only rank 01/05/2018 12:43 PM GROMACS - future
3368 GROMACS Bug New Normal Erroneous interplay between gmx rms command and atommass.dat: Can not find mass in database for atom MG in residue Vedat Durmaz 02/05/2020 04:51 PM GROMACS - future
742 GROMACS Feature New Normal Enhancing the performance of the free energy code 08/26/2019 04:55 PM GROMACS - future
3366 GROMACS Task New Normal Enforce compability of MdModules 02/28/2020 11:20 AM
2089 GROMACS Task New Normal Encourage code review 01/10/2017 12:03 AM
2532 GROMACS Task New Normal enable queue priorities in OpenCL 05/29/2018 02:29 PM
1518 GROMACS Feature New Low Enable automatic build checking for newer versions Mark Abraham 06/04/2014 04:13 PM GROMACS - future
1658 GROMACS Feature New Normal Electrostatics treatment for multiple lambda sites Berk Hess 07/11/2016 08:05 PM
1885 GROMACS Feature New Normal DPD Thermostat 01/26/2016 10:17 AM
1489 GROMACS Feature New Normal Don't solely rely on filename extension 04/30/2014 05:23 AM
3412 GROMACS Bug New Normal Domain decomposition problems with Gromacs >2018 03/06/2020 04:10 PM
2501 GROMACS Task New Normal Documentation section on log file contents Kevin Boyd 10/03/2018 09:48 PM GROMACS - future
3267 GROMACS Task New Normal Document tools 12/26/2019 03:20 PM GROMACS - future
3306 GROMACS Task New Normal Document gmx dos tool more clearly Christian Blau 01/20/2020 02:31 PM GROMACS - future
3353 GROMACS Task New Normal Document gmx densmap output 01/23/2020 12:52 PM
3275 GROMACS Task New Normal Document Gitlab CI instead of Jenkins and releng Paul Bauer 03/09/2020 05:55 PM GROMACS - 2021-infrastructure-stable
2304 GROMACS Task New Normal Document and propose tracking mdrun heuristics 10/03/2018 09:39 PM GROMACS - future
3289 GROMACS Task New Normal Distinguish identifying and non-identifying inputs to API operations. Eric Irrgang 01/10/2020 11:30 AM
3048 GROMACS Bug New Normal Dihedral parameters for N-terminal in gromos53a6 force field in the aminoacids.n.tdb file with different values in versions 4.6.7 and gromacs 2019/2016/5.1.5 07/29/2019 10:41 AM
2573 GROMACS Bug New High Different mdp files describing the same change yield different free energy on the same trajectory 07/19/2018 06:52 PM
3115 GROMACS Feature New Normal Device stream manager 10/04/2019 09:00 AM
2354 GROMACS Feature New Normal develop configuration file support for control of task layout 09/19/2018 03:01 PM GROMACS - future
1323 GROMACS Task New Normal determine future of existing tools for David van der Spoel 12/04/2018 11:53 AM
1102 GROMACS Feature New Normal Detect incompletely written itp files 06/19/2014 03:23 PM
3287 GROMACS Task New Normal Deprecate make_ndx, use select instead 01/23/2020 01:16 PM
2282 GROMACS Feature New Normal Density map toolset Christian Blau 03/21/2019 06:08 PM GROMACS - future
988 GROMACS Task New Normal Definition of "public API" 08/28/2019 02:50 PM GROMACS - future
2445 GROMACS Task New Normal Decide if/how to check for incompatible user input to mdrun for bonds and vsites 03/13/2018 02:02 PM
1652 GROMACS Feature New Normal Decide how to represent multiple lambda states internally Michael Shirts 06/05/2018 03:58 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
3433 GROMACS Feature New Normal Decide how to handle multisim with modular simulator Pascal Merz 03/11/2020 06:42 AM 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
1768 GROMACS Task New Normal decide future of command-line options vs env vars 11/03/2016 05:51 PM GROMACS - future
3387 GROMACS Bug New Normal Death test bug 02/20/2020 05:39 PM
2182 GROMACS Task New Low de-duplicate code in densorder and hydorder 05/16/2017 11:29 AM
2994 GROMACS Feature New Normal Data flow topology in gmxapi 2020 12/11/2019 11:33 AM GROMACS - 2021-infrastructure-stable
2380 GROMACS Bug New Low cycle counter issues with separate PME rank + GPUs 01/16/2018 10:21 PM
2208 GROMACS Bug New Normal cuFFT linking 06/30/2017 01:58 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
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