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# Project Tracker Status Priority Subject Assignee Updated Target version
1140 GROMACS Task New Normal Class design for passing options and data 07/11/2016 08:19 PM
1190 GROMACS Bug New Normal Use of FORCE in setting cached variables Mark Abraham 06/17/2014 06:09 AM
1192 GROMACS Feature Accepted Normal Add support for Verlet scheme with Buckingham Berk Hess 07/11/2016 08:19 PM
1214 GROMACS Task New Normal Keep track of important changes for Changelog Mark Abraham 06/26/2013 11:24 AM
1246 GROMACS Task New Normal expanded ensemble .tpr cannot be rerun Michael Shirts 06/19/2015 01:56 PM
1303 GROMACS Feature New Normal Adding lambda dependent distance for pull code Michael Shirts 07/11/2016 08:18 PM
1309 Support Platforms Task New Normal Jenkins verification improvements 06/01/2017 02:34 PM
1323 GROMACS Task New Normal determine future of existing tools for David van der Spoel 12/04/2018 11:53 AM
1328 GROMACS Feature Accepted Normal Names for selection positions 07/11/2016 08:15 PM
1332 GROMACS Feature In Progress Normal Supporting multiple end states instead of just A and B Michael Shirts 06/05/2018 03:58 PM
1354 GROMACS Bug New Normal Constant acceleration NEMD is broken. David van der Spoel 01/09/2019 04:42 PM
1373 GROMACS Task New Low Add missing nbnxn tests Mark Abraham 06/09/2014 08:36 PM
1377 GROMACS Feature Feedback wanted Low Replica exchange if replicas not in ascendent T David van der Spoel 06/23/2016 03:48 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
1442 GROMACS Bug Feedback wanted Normal Not consistent solvation free energies differencies Michael Shirts 07/11/2016 08:13 PM
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
1456 GROMACS Task New Low remove the use of nbat->alloc/free pointers Szilárd Páll 06/20/2015 11:53 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
1489 GROMACS Feature New Normal Don't solely rely on filename extension 04/30/2014 05:23 AM
1490 GROMACS Task New Normal Usage of forward declarations vs typedef vs #include Mark Abraham 01/21/2015 10:23 AM
1498 GROMACS Feature New Low g_dipoles does not work properly with ionic systems David van der Spoel 07/11/2016 08:11 PM
1500 GROMACS Feature New Normal Post-5.0 feature clean-up plan Mark Abraham 08/26/2019 03:47 PM
1505 GROMACS Task New Normal improve handling of logging Mark Abraham 01/02/2019 06:06 PM
1508 Support Platforms Task New Normal Update master Jenkins build configurations 06/28/2014 03:59 AM
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
1511 GROMACS Feature Accepted Normal add PDBx (ie mmcif) support 10/05/2018 07:14 PM
1515 GROMACS Task New Normal improve g_bar output Szilárd Páll 07/11/2016 08:10 PM
1523 GROMACS Task New Normal add missing code-paths to CUDA emulation kernel 07/11/2016 08:09 PM
1530 GROMACS Task New Low Offer binary downloads 06/29/2014 02:58 PM
1536 TNG trajectory library Bug New Normal TNG uses incorrect format for size_t on 32bit 06/28/2014 03:56 AM
1551 Support Platforms Bug Feedback wanted Normal git index.lock issue 05/31/2017 05:37 PM
1562 GROMACS Feature New Normal introducing a Monte Carlo framework (first application: MC barostat) Michael Shirts 07/11/2016 08:08 PM
1568 GROMACS Bug New Low inconsistent/incorrect threading checks and reporting in mdrun 05/25/2016 02:01 AM
1583 GROMACS Bug New Normal gmx msd with mol flag requires excessive memory 12/18/2017 03:34 PM
1601 Support Platforms Feature New Normal use Git for Jenkins Config 05/24/2015 10:59 AM
1602 GROMACS Feature New Low gmx order S per slice along all 3 axes 09/22/2014 07:25 AM
1618 GROMACS Bug In Progress Normal g_protonate segfaults unconditionally Erik Lindahl 08/17/2015 02:10 PM
1627 GROMACS Feature In Progress Normal DPD integrator 07/11/2016 08:08 PM
1634 GROMACS Feature New Normal Boxed Molecular Dynamics 11/04/2014 04:40 PM
1635 GROMACS Feature New Normal Proper Unicode support 06/18/2015 08:34 PM
1641 GROMACS Feature New Normal Add toolchain file for Cray systems 06/06/2015 11:24 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
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
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
1655 GROMACS Bug New Normal g_membed and box type 12/09/2014 01:33 PM
1658 GROMACS Feature New Normal Electrostatics treatment for multiple lambda sites Berk Hess 07/11/2016 08:05 PM
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
1670 GROMACS Feature New Normal create mdrun option checking mini-tool 06/23/2016 04:06 PM
1688 GROMACS Feature New Low g_cluster "middle" is not exactly the same as the definition in the cited paper 04/01/2015 05:53 AM
1731 Support Platforms Bug In Progress Normal document jenkins configuration and set up means to track changes 05/31/2017 06:13 PM
1732 Support Platforms Bug New Normal review and extend jeknins tests setups, coverage 05/03/2016 05:30 AM
1745 GROMACS Task New Normal Moving to C++11 after Gromacs-5.1 06/01/2016 03:01 PM
1770 GROMACS Bug New Normal segmentation fault with free energy changes and multiple GPU's 07/14/2015 03:24 AM
1786 GROMACS Task New Normal Python style standards in developer docs Peter Kasson 12/26/2019 03:15 PM
1811 GROMACS Bug New Normal Extrae build issues 12/13/2017 03:43 AM
1815 Support Platforms Task In Progress Normal implement and execute plan for new releng machinery 10/15/2016 05:37 PM
1828 GROMACS Task New Normal Exception handling in mdrun 10/07/2015 11:36 AM
1829 GROMACS Task New Normal Future of thread level parallelism 11/18/2016 05:29 PM
1836 Support Platforms Bug New Normal Support a way to retrigger part of matrix job 07/22/2017 12:30 AM
1842 GROMACS Feature New Normal Replace XML with JSON 01/18/2018 05:12 PM
1843 GROMACS Bug In Progress Normal pbc=xy with 2 walls floating point exception with the verlet scheme Berk Hess 10/31/2016 11:35 AM
1849 GROMACS Feature New Normal expanded ensemble -- Adaptive Integration Method Christopher Mirabzadeh 07/11/2016 08:01 PM
1854 GROMACS Feature New Normal Remove all cyclic dependencies 05/25/2017 08:34 AM
1855 GROMACS Task New Normal Convert preprocessor use so that symbols are always defined 06/28/2016 02:17 PM
1862 GROMACS Task New Normal Fully replace t_topology by gmx_mtop_t 02/13/2019 04:53 PM
1864 GROMACS Feature New Normal write tng files with energies Magnus Lundborg 07/11/2016 08:00 PM
1867 GROMACS Feature New Normal make coupling implementations reversible 12/02/2015 07:43 AM
1885 GROMACS Feature New Normal DPD Thermostat 01/26/2016 10:17 AM
1900 GROMACS Feature New Normal Implement some new errors in grompp 06/22/2016 05:20 PM
1902 GROMACS Feature Accepted Low Add grompp check that non-excluded atoms are not too close to each other in the starting structure 02/15/2016 01:34 PM
1907 GROMACS Task Accepted Low keeping compile- and run-time CPU/arch detection consistent 08/01/2016 10:09 PM
1934 GROMACS Bug New Normal QMMM with ORCA: memory leaks, buffer overflows and much more 07/10/2016 09:26 AM
1947 GROMACS Task New Normal Consider fixing corner case in TinyXML2 Mark Abraham 04/19/2016 01:40 AM
1948 GROMACS Feature New Low add warning when non-identical GPUs are used 06/12/2017 08:45 PM
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
1964 GROMACS Feature Accepted Normal "pull=no" should not produce warnings about "unknown" pull keywords 05/20/2016 02:37 PM
1967 Support Platforms Bug Resolved Normal Documentation pages generated by Jenkins do not render properly 08/27/2016 02:04 AM
1973 GROMACS Task New Normal OpenCL implementation wish list 05/27/2016 03:42 PM
1974 GROMACS Feature New Normal Report atom numbers and types in the error message about missed parameters 05/30/2016 09:24 AM
2001 GROMACS Feature New Normal add MPI info to the mdrun log header 07/06/2016 05:21 PM
2003 GROMACS Task New Normal reconsider various simd flags 07/07/2016 11:23 PM
2009 GROMACS Task New Normal improve command-line reporting of useful things 07/26/2016 12:54 PM
2010 GROMACS Task New Normal Use size_t instead of int for indexing 07/01/2018 07:57 AM
2015 GROMACS Feature New Normal Auto recovery from dd communication error 07/28/2016 03:17 PM
2018 GROMACS Feature New Normal Pulling along a line between given points 07/27/2016 09:59 AM
2020 GROMACS Bug New Normal Possible issue with md-vv integrator Mark Abraham 03/11/2017 08:30 AM
2039 GROMACS Bug New Normal mdrun -pinstride defaults are too confusing 12/13/2017 04:14 AM
2045 GROMACS Task New Normal API design and language bindings Peter Kasson 01/29/2020 03:59 PM
2048 GROMACS Task New Normal C++11: CUDA dependency on general headers 09/07/2016 10:30 PM
2052 GROMACS Bug New Low trjconv does not recognize periodic molecules David van der Spoel 01/12/2018 11:05 AM
2055 GROMACS Task New Low Wiki registration is broken 01/20/2017 11:31 AM
2056 GROMACS Feature New Low rename "gmx select" 10/03/2016 08:24 PM
2060 GROMACS Feature New Normal Convert enum to enum class 10/17/2016 05:27 PM
2065 GROMACS Bug New Normal thread-MPI internal errors 11/08/2018 03:43 PM
2069 GROMACS Task New Low Simple thread-parallelism inside routines 11/09/2016 06:06 PM
2071 GROMACS Task In Progress High Low accuracy default settings yield incorrect liquid densities Berk Hess 01/05/2018 03:32 PM
2080 GROMACS Feature New Normal add grompp warning for suitableness for domain decomposition 11/23/2016 03:03 PM
2084 GROMACS Task New Low MPI and stderr/log output 11/28/2016 06:37 PM
2089 GROMACS Task New Normal Encourage code review 01/10/2017 12:03 AM
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