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# Project Tracker Status Priority Subject Assignee Updated Target version
1214 GROMACS Task New Normal Keep track of important changes for Changelog Mark Abraham 06/26/2013 11:24 AM
1235 GROMACS Bug New Normal peptide dihedral angle definitions violate IUPAC David van der Spoel 06/19/2015 12:24 AM GROMACS - future
1246 GROMACS Task New Normal expanded ensemble .tpr cannot be rerun Michael Shirts 06/19/2015 01:56 PM
1247 GROMACS Feature New Normal fix hardcoded references to atom names in analysis tools Mark Abraham 06/12/2014 01:20 AM GROMACS - future
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
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
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
1347 GROMACS Feature New Normal future of tables Berk Hess 01/09/2020 02:37 PM GROMACS - future
1354 GROMACS Bug New Normal Constant acceleration NEMD is broken. David van der Spoel 01/09/2019 04:42 PM
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
1411 GROMACS Task New Normal Future of thread_mpi Mark Abraham 02/26/2018 04:56 PM GROMACS - future
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
1437 GROMACS Feature New Normal Online help formatting improvements 06/04/2015 09:20 PM GROMACS - future
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
1464 GROMACS Feature New Normal implement PP-PME re-balancing Szilárd Páll 10/16/2015 08:34 AM GROMACS - future
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
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
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
1536 TNG trajectory library Bug New Normal TNG uses incorrect format for size_t on 32bit 06/28/2014 03:56 AM
1562 GROMACS Feature New Normal introducing a Monte Carlo framework (first application: MC barostat) Michael Shirts 07/11/2016 08:08 PM
1583 GROMACS Bug New Normal gmx msd with mol flag requires excessive memory 12/18/2017 03:34 PM
1587 GROMACS Task New Normal improve the configurability of regression tests 12/20/2019 12:02 PM GROMACS - 2021
1601 Support Platforms Feature New Normal use Git for Jenkins Config 05/24/2015 10:59 AM
1625 GROMACS Feature New Normal Gromacs Python API 03/02/2019 01:44 AM GROMACS - future
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
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
1665 GROMACS Feature New Normal improve free energy non-bonded kernel performance 08/26/2019 03:47 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
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
1729 GROMACS Task New Normal Resolve whether and how to resolve "state" variables stored in .tpr 05/13/2015 10:48 AM GROMACS - future
1730 GROMACS Bug New Normal gmx compare does not compare all fields of a .tpr 06/12/2015 09:33 PM GROMACS - future
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
1758 GROMACS Task New Normal Verlet scheme reorganization / modularization Mark Abraham 07/20/2015 06:33 PM GROMACS - future
1768 GROMACS Task New Normal decide future of command-line options vs env vars 11/03/2016 05:51 PM GROMACS - future
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
1793 GROMACS Task New Normal cleanup of integration loop Mark Abraham 10/31/2018 10:49 PM GROMACS - future
1811 GROMACS Bug New Normal Extrae build issues 12/13/2017 03:43 AM
1826 GROMACS Task New Normal investigate non-optimal results with CPU-GPU balancing on AMD Szilárd Páll 12/20/2019 12:04 PM GROMACS - future
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
1849 GROMACS Feature New Normal expanded ensemble -- Adaptive Integration Method Christopher Mirabzadeh 07/11/2016 08:01 PM
1852 GROMACS Task New Normal Remove group scheme 03/03/2020 09:03 PM GROMACS - future
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
1876 GROMACS Task New Normal Reorganize vector input passed to core MD routines 06/01/2016 01:59 PM GROMACS - future
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
1934 GROMACS Bug New Normal QMMM with ORCA: memory leaks, buffer overflows and much more 07/10/2016 09:26 AM
1936 GROMACS Task New Normal treat default-able mdp fields as strings 04/02/2016 10:32 PM GROMACS - future
1947 GROMACS Task New Normal Consider fixing corner case in TinyXML2 Mark Abraham 04/19/2016 01:40 AM
1971 GROMACS Task New Normal Removing buggy features vs. keeping workflows 01/19/2018 01:36 PM GROMACS - future
1972 GROMACS Feature New Normal external potential modules for refinement against experimental data 08/22/2018 05:03 PM GROMACS - future
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
2005 GROMACS Feature New Normal Full Correlation Analysis (FCA) as Trajectory Analysis Module Christian Blau 02/07/2018 02:19 PM GROMACS - future
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
2034 GROMACS Feature New Normal Unit tests for bonded forces David van der Spoel 06/29/2019 10:22 AM GROMACS - future
2035 GROMACS Task New Normal A common trajectory analysis data exchange format 03/15/2017 05:46 PM GROMACS - future
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
2053 GROMACS Task New Normal refine notation in GPU code 12/20/2019 01:04 PM GROMACS - 2021
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
2068 GROMACS Feature New Normal Access to low level classes 03/02/2019 01:37 AM GROMACS - future
2080 GROMACS Feature New Normal add grompp warning for suitableness for domain decomposition 11/23/2016 03:03 PM
2089 GROMACS Task New Normal Encourage code review 01/10/2017 12:03 AM
2090 GROMACS Feature New Normal redirecting stdout or stderr for testing Mark Abraham 12/15/2016 03:15 AM
2092 GROMACS Task New Normal Tests running on GPU, and hardware assignment 12/19/2017 05:27 PM GROMACS - future
2094 GROMACS Bug New Normal Solvation Consistency with MARTINI forcefield water across GROMACS versions with user-specified VDW size 01/20/2017 04:56 PM
2096 Support Platforms Bug New Normal Redmine internal error with special characters 05/31/2017 08:48 PM
2113 GROMACS Bug New Normal Google tests and execution order 03/05/2018 02:05 PM
2115 GROMACS Task New Normal trjconv does too many things, and combinations of them work poorly 10/02/2018 09:04 AM
2126 GROMACS Feature New Normal implement native CUDA support in CMake 10/29/2019 09:03 PM
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