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# Project Tracker Status Priority Subject Assignee Updated Target version
3056 GROMACS Bug Closed High Miscalculated LJ(SR) when running with GPU? Berk Hess 09/04/2019 02:05 PM GROMACS - 2019.4
2944 GROMACS Feature New Normal Roadmap for thermostats / barostats in new propagation/integration scheme Michael Shirts 12/27/2019 04:00 PM GROMACS - 2021
2824 GROMACS Bug Closed Normal treatment of -ndec for .gro and pdb .gro files inconsistent with documentation and stdout Mark Abraham 01/21/2019 04:42 PM GROMACS - 2019.1
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
2097 GROMACS Feature New Low Move output of dhdl file entirely to edr, rather than having a separate text dhdl file 01/05/2017 05:21 PM GROMACS - future
2070 GROMACS Feature In Progress Normal Physical validation testing Michael Shirts 01/03/2020 09:36 PM GROMACS - future
1995 GROMACS Bug Closed High Lambda not getting correctly when expanded ensemble jumps to state 0 Michael Shirts 07/11/2016 05:56 PM GROMACS - 5.1.3
1798 GROMACS Bug Closed Normal Restricted dihedral (type 10) misread 10/14/2015 06:04 PM GROMACS - 5.0.7
1797 GROMACS Bug Closed Normal Issue in number of parameters for restricted dihedrals 10/14/2015 06:04 PM GROMACS - 5.0.7
1796 GROMACS Bug Closed Normal Manual typo in topology chart regarding dihedral types 10 and 11 08/10/2015 11:57 AM GROMACS - 5.0.7
1690 GROMACS Bug Closed Low Lack of reproducibility with 5.04 even when run on one thread, same machine, etc. 06/22/2015 12:35 PM
1678 GROMACS Bug Closed Low Duplicate Force Field Parameters? 12/12/2017 12:50 AM
1658 GROMACS Feature New Normal Electrostatics treatment for multiple lambda sites Berk Hess 07/11/2016 08:05 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
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
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
1350 GROMACS Bug Closed High mdrun reinitializing the initial Wang-Landau delta for expanded ensemble simulations when starting from checkpoint Michael Shirts 10/17/2013 05:56 PM GROMACS - 4.6.4
1340 GROMACS Feature Closed Normal LJ and Coul 1-4 are not turned off when coupl-intramol = yes Berk Hess 06/25/2014 10:06 AM GROMACS - 5.0
1336 GROMACS Feature Closed Low Three body interactions? Michael Shirts 06/19/2015 01:03 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
1332 GROMACS Feature In Progress Normal Supporting multiple end states instead of just A and B Michael Shirts 06/05/2018 03:58 PM
1330 GROMACS Bug Closed High resetting the lambda is wrong for some code paths when performing mdrun -rereun Michael Shirts 10/16/2013 03:29 PM GROMACS - 4.6.4
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