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# Project Tracker Status Priority Subject Assignee Updated Target version
3432 GROMACS Feature New Normal Implement essential dynamics for modular simulator Pascal Merz 03/11/2020 12:38 AM GROMACS - 2021-infrastructure-stable
2111 GROMACS Feature In Progress Normal Implement Gaussian screening of electrostatics 02/23/2019 12:33 PM
1162 GROMACS Feature New Normal Implement gb_saltconc Berk Hess 02/26/2013 05:33 PM GROMACS - future
2126 GROMACS Feature New Normal implement native CUDA support in CMake 10/29/2019 09:03 PM
3430 GROMACS Feature New Normal Implement NMR restraints for modular simulator Pascal Merz 03/11/2020 12:28 AM GROMACS - 2021-infrastructure-stable
868 GROMACS Feature In Progress Normal Implement parallelization support to analysis framework Kevin Boyd 12/20/2019 11:59 AM GROMACS - 2021
1464 GROMACS Feature New Normal implement PP-PME re-balancing Szilárd Páll 10/16/2015 08:34 AM GROMACS - future
3435 GROMACS Feature New Normal Implement pull for modular simulator Pascal Merz 03/11/2020 06:31 AM GROMACS - 2021-infrastructure-stable
3425 GROMACS Feature New Normal Implement rerun for the modular simulator Pascal Merz 03/10/2020 11:57 PM GROMACS - 2021-infrastructure-stable
3428 GROMACS Feature New Normal Implement SIMD version of modular simulator propagators Pascal Merz 03/11/2020 12:12 AM GROMACS - 2021-infrastructure-stable
1900 GROMACS Feature New Normal Implement some new errors in grompp 06/22/2016 05:20 PM
3424 GROMACS Feature New Normal Implement stochastic dynamics / langevin integrator in modular simulator Pascal Merz 03/10/2020 11:48 PM GROMACS - 2021-infrastructure-stable
3431 GROMACS Feature New Normal Implement virtual sites for modular simulator Pascal Merz 03/11/2020 12:33 AM GROMACS - 2021-infrastructure-stable
1083 GROMACS Feature In Progress Normal Improve collective error/warning/note handling in mdrun 07/11/2016 08:21 PM
3138 GROMACS Feature New Normal Improve ensemble support in Context specification. 10/15/2019 03:56 PM
3363 GROMACS Feature New Normal Improve FEP testing Pascal Merz 03/01/2020 03:22 PM GROMACS - 2021-infrastructure-stable
1665 GROMACS Feature New Normal improve free energy non-bonded kernel performance 08/26/2019 03:47 PM GROMACS - future
3394 GROMACS Feature New Normal improve gmxapi error handling Eric Irrgang 02/24/2020 11:45 AM GROMACS - 2021-infrastructure-stable
3114 GROMACS Feature New Normal Improve GPU update-constraints module Artem Zhmurov 02/10/2020 04:30 PM GROMACS - 2021
1182 GROMACS Feature New Normal improve trajectory writing to support parallel I/O 05/13/2014 10:42 AM 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
3038 GROMACS Feature New Normal Improvements to MD plugin development environment Eric Irrgang 12/10/2019 01:58 PM GROMACS - 2021-infrastructure-stable
3152 GROMACS Feature New Normal Infrastructure and patterns for expressing public interfaces 01/09/2020 05:19 PM GROMACS - 2021-infrastructure-stable
2585 GROMACS Feature Resolved Normal Infrastructure supporting external API 12/11/2019 12:39 PM
2132 GROMACS Feature New Normal Intermediate code for xvg handling 03/08/2017 05:12 PM GROMACS - future
3313 GROMACS Feature Accepted Normal Introduce and use opaque types for the DeviceStream and DeviceContext Artem Zhmurov 01/23/2020 12:00 PM GROMACS - 2021-refactoring
1562 GROMACS Feature New Normal introducing a Monte Carlo framework (first application: MC barostat) Michael Shirts 07/11/2016 08:08 PM
1053 GROMACS Feature In Progress Normal L-BFGS doesn't use constraints or call do_em_step Berk Hess 01/18/2013 11:00 AM GROMACS - future
2248 GROMACS Feature New Normal Label all SIMD functions as pure/nodiscard 02/04/2019 04:49 AM
2930 GROMACS Feature New Normal Limited range for reference group detection in cylinder pulling 04/26/2019 05:17 PM
2451 GROMACS Feature Resolved Normal Linear virtual sites with fixed distance David van der Spoel 09/16/2019 01:15 PM
2975 GROMACS Feature New Normal LJ PME calculations on GPUs 06/12/2019 01:17 PM
1867 GROMACS Feature New Normal make coupling implementations reversible 12/02/2015 07:43 AM
2556 GROMACS Feature New Normal make default selections suitable for DNA and RNA Mark Abraham 06/20/2018 01:48 PM
3135 GROMACS Feature New Normal Make GPU traits ino opaque types 10/14/2019 10:24 AM
3417 GROMACS Feature New Normal Make modular simulator feature-complete Pascal Merz 03/23/2020 03:57 AM GROMACS - 2021-infrastructure-stable
2910 GROMACS Feature New Normal Mixed scaling for 1-4 interactions 04/10/2019 10:13 PM
2984 GROMACS Feature New Normal More Extensive Selections Examples Dallas Warren 06/18/2019 11:50 PM
1221 GROMACS Feature Accepted Normal More generic position mapping for selections 06/10/2014 02:58 PM GROMACS - future
2139 GROMACS Feature New Normal More precise/explicit documentation conventions 01/07/2018 11:54 PM
2594 GROMACS Feature New Normal Multi-level GMX API Prashanth Kanduri 02/22/2019 03:48 PM GROMACS - future
951 GROMACS Feature New Normal Multiple versions of Gromacs (e.g., single and double) in the same library/binary 01/07/2019 02:10 AM GROMACS - future
1328 GROMACS Feature Accepted Normal Names for selection positions 07/11/2016 08:15 PM
1666 GROMACS Feature New Normal new approach for Verlet-scheme kernel generation Erik Lindahl 10/08/2018 07:04 PM GROMACS - future
3355 GROMACS Feature Accepted Normal New PME parallel (GPU) scheme Jonathan Vincent 02/12/2020 11:58 AM
1437 GROMACS Feature New Normal Online help formatting improvements 06/04/2015 09:20 PM GROMACS - future
3439 GROMACS Feature New Normal Optimize successive simulation segments 03/11/2020 01:42 PM
2860 GROMACS Feature New Normal Option for outputting min/max coordinates in gmx traj 02/08/2019 12:35 AM
1202 TNG trajectory library Feature New Normal Other hash types 06/25/2013 10:02 PM TNG trajectory library - version 2
2739 GROMACS Feature New Normal Parallel continuous tempering and enhanced sampling feature 11/13/2018 11:36 PM
950 GROMACS Feature New Normal Path/directory/filename handling in Gromacs 07/11/2016 08:24 PM
731 GROMACS Feature New Normal pdb2gmx should warn about missing residues when bonds are too long 06/22/2014 10:55 AM
2070 GROMACS Feature In Progress Normal Physical validation testing Michael Shirts 01/03/2020 09:36 PM GROMACS - future
3242 GROMACS Feature New Normal Please do not remove the -nsteps flag 03/01/2020 01:59 PM
2891 GROMACS Feature In Progress Normal PME/PP GPU communications 02/14/2020 12:40 PM
3401 GROMACS Feature New Normal Policy and procedure for installed headers (public API) 02/26/2020 04:17 PM GROMACS - 2021-infrastructure-stable
1500 GROMACS Feature New Normal Post-5.0 feature clean-up plan Mark Abraham 08/26/2019 03:47 PM
2137 GROMACS Feature New Normal Preliminary refactoring of constraints and update machinery. Michael Shirts 03/11/2017 08:32 AM GROMACS - future
2977 GROMACS Feature New Normal print DD load balancing improvement 06/13/2019 10:56 AM
1105 Benchmark suite Feature New Normal produce a benchmark suite 09/13/2016 10:31 PM
1635 GROMACS Feature New Normal Proper Unicode support 06/18/2015 08:34 PM
1137 GROMACS Feature New Normal Proposal for integrator framework (do_md) in future GROMACS Michael Shirts 02/21/2017 12:48 AM GROMACS - future
2224 GROMACS Feature New Normal Proposed feature: conditional stop Vedran Miletic 12/20/2019 12:11 PM GROMACS - 2021
2587 GROMACS Feature In Progress Normal Provide Context (e.g. to runner code) to manage client and runtime environment 10/15/2018 03:34 PM
1106 Benchmark suite Feature New Normal publish benchmark numbers 06/19/2014 12:08 PM
2018 GROMACS Feature New Normal Pulling along a line between given points 07/27/2016 09:59 AM
2896 GROMACS Feature Feedback wanted Normal Python packaging 01/16/2020 07:11 PM GROMACS - 2021-refactoring
3149 GROMACS Feature New Normal Python user interface for obtaining simulation artifacts as files. Eric Irrgang 10/15/2019 06:21 PM
3172 GROMACS Feature New Normal QM/MM Interface with CP2K Dmitry Morozov 01/17/2020 12:18 PM GROMACS - future
3410 GROMACS Feature New Normal Random Acceleration Molecular Dynamics (RAMD) Bernd Doser 03/05/2020 03:22 PM GROMACS - 2021
2090 GROMACS Feature New Normal redirecting stdout or stderr for testing Mark Abraham 12/15/2016 03:15 AM
2774 GROMACS Feature New Normal Refactor shell code into its own integrator David van der Spoel 12/27/2019 04:05 PM GROMACS - 2021
1854 GROMACS Feature New Normal Remove all cyclic dependencies 05/25/2017 08:34 AM
1842 GROMACS Feature New Normal Replace XML with JSON 01/18/2018 05:12 PM
1974 GROMACS Feature New Normal Report atom numbers and types in the error message about missed parameters 05/30/2016 09:24 AM
2220 GROMACS Feature New Normal report relevant env var behaviour to console 07/31/2017 09:40 PM
1199 TNG trajectory library Feature New Normal residue numbering Magnus Lundborg 04/24/2013 09:33 AM TNG trajectory library - version 2
1197 TNG trajectory library Feature New Normal Rework the molecule descriptions 03/18/2013 04:16 PM TNG trajectory library - version 2
3148 GROMACS Feature New Normal Roadmap for gmxapi filesystem interactions. Eric Irrgang 10/15/2019 06:23 PM GROMACS - 2021-infrastructure-stable
2944 GROMACS Feature New Normal Roadmap for thermostats / barostats in new propagation/integration scheme Michael Shirts 12/27/2019 04:00 PM GROMACS - 2021
3030 GROMACS Feature New Normal RST style guidelines 07/09/2019 03:38 PM
3285 GROMACS Feature Resolved Normal Run simulations from the same tpr file with different random seeds 02/27/2020 11:22 PM GROMACS - future
2956 GROMACS Feature New Normal SAXS resolution 05/17/2019 09:58 AM
2993 GROMACS Feature New Normal Scalar and structured type expression and definitions for API Eric Irrgang 10/17/2019 09:55 AM
1229 TNG trajectory library Feature Resolved Normal Selection groups Magnus Lundborg 11/29/2013 04:38 PM TNG trajectory library - version 1
2710 GROMACS Feature New Normal Separate dvdl for each molecule (of couple-moltype) when running FEP 12/27/2019 04:41 PM GROMACS - 2021
2545 GROMACS Feature New Normal Should grompp fix periodicity of input files? David van der Spoel 10/03/2018 11:32 PM GROMACS - future
2806 GROMACS Feature New Normal SIMD algorithms for ARM SVE // nobnonded cluster and otheres 12/27/2019 03:59 PM GROMACS - 2021
3374 GROMACS Feature New Normal SimulationInput abstraction 03/03/2020 05:32 PM GROMACS - 2021-refactoring
2207 GROMACS Feature New Normal solvent excluded volume of large molecule with periodic boundary condition 06/16/2017 10:37 AM
3177 GROMACS Feature New Normal Spack package management support 11/06/2019 06:37 PM
2239 GROMACS Feature New Normal split libgromacs into base and full 01/07/2019 01:47 AM
3298 GROMACS Feature New Normal start early PP work for first dimension of halo exchange 03/01/2020 01:36 PM
3126 GROMACS Feature New Normal State propagator GPU data manager 10/09/2019 02:42 PM
2667 GROMACS Feature New Normal Suggested steps for calculating entropy in solution and binding David van der Spoel 03/01/2020 01:35 PM GROMACS - 2020.2
3426 GROMACS Feature New Normal Support acceleration in modular simulator Pascal Merz 03/11/2020 04:09 PM GROMACS - 2021-infrastructure-stable
3434 GROMACS Feature New Normal Support box deformation in modular simulator Pascal Merz 03/11/2020 12:50 AM GROMACS - 2021-infrastructure-stable
3283 GROMACS Feature Resolved Normal Support for the string method with swarms of trajectories in GROMACS 03/01/2020 01:16 PM GROMACS - 2021
3427 GROMACS Feature New Normal Support freeze groups in modular simulator Pascal Merz 03/11/2020 12:07 AM GROMACS - 2021-infrastructure-stable
1332 GROMACS Feature In Progress Normal Supporting multiple end states instead of just A and B Michael Shirts 06/05/2018 03:58 PM
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