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# Project Tracker Status Priority Subject Assignee Updated Target version
2754GROMACSBugNewNormalSimulated Tempering seems to be brokenMichael Shirts02/05/2019 03:58 PM
2186GROMACSFeatureNewLowPotential change for logical improvements: move control of constraints purely to the .mdpMichael Shirts11/27/2018 11:27 AMGROMACS - future
2137GROMACSFeatureNewNormalPreliminary refactoring of constraints and update machinery.Michael Shirts03/11/2017 08:32 AMGROMACS - future
2070GROMACSFeatureIn ProgressNormalPhysical validation testingMichael Shirts10/12/2018 10:36 PMGROMACS - 2020
1654GROMACSFeatureNewNormalHow to carry out movement between chemical end states in a multiple end state framework?Michael Shirts07/11/2016 08:05 PM
1653GROMACSFeatureNewNormalDecide how to represent multiple lambda states in the .top file and how to parse themMichael Shirts06/05/2018 03:58 PM
1652GROMACSFeatureNewNormalDecide how to represent multiple lambda states internallyMichael Shirts06/05/2018 03:58 PM
1648GROMACSBugFeedback wantedNormalAtoms with zero LJ parameters but partial charges appear to cause crashes in free energy calculations when perturbed in the presence of other chargesMichael Shirts06/25/2015 06:07 AM
1562GROMACSFeatureNewNormalintroducing a Monte Carlo framework (first application: MC barostat)Michael Shirts07/11/2016 08:08 PM
1509GROMACSTaskNewLowReduce the distance dependence of shifted potentials for free energies if possibleMichael Shirts07/11/2016 08:10 PM
1442GROMACSBugFeedback wantedNormalNot consistent solvation free energies differenciesMichael Shirts07/11/2016 08:13 PM
1339GROMACSBugNewNormalCenter of mass drift with Nose-Hoover, MTTK and md-vvMichael Shirts06/18/2015 08:53 PMGROMACS - future
1335GROMACSFeatureNewNormalImproved interaction of free energies with pull code to better support Hamiltonian replica exchange with umbrella samplingMichael Shirts05/13/2014 10:38 AMGROMACS - future
1332GROMACSFeatureIn ProgressNormalSupporting multiple end states instead of just A and BMichael Shirts06/05/2018 03:58 PM
1303GROMACSFeatureNewNormalAdding lambda dependent distance for pull codeMichael Shirts07/11/2016 08:18 PM
1246GROMACSTaskNewNormalexpanded ensemble .tpr cannot be rerunMichael Shirts06/19/2015 01:56 PM
1142GROMACSFeatureNewLowSynchronizing the differences between point estimation and histogram estimation for free energiesMichael Shirts02/20/2014 08:27 PMGROMACS - future
1137GROMACSFeatureNewNormalProposal for integrator framework (do_md) in future GROMACSMichael Shirts02/21/2017 12:48 AMGROMACS - future
2943GROMACSTaskNewNormalRename IntegratorPascal Merz05/23/2019 08:04 PMGROMACS - 2020
2971GROMACSTaskNewNormalRework TPR reading to allow reading of raw bytes from disk and communication of complete information at setup timePaul Bauer06/07/2019 02:27 AM
2916GROMACSTaskNewNormalDecide future of symtabPaul Bauer05/10/2019 04:29 PMGROMACS - 2020-beta1
2854GROMACSBugNewNormalOnlineHelpUnitTests segfaults on s390x with gcc-9.0.1Paul Bauer02/04/2019 11:17 AM
2853GROMACSBugNewNormalEwaldUnitTests segfault on armv7hl with gcc-9.0.1Paul Bauer02/04/2019 05:34 PM
2833GROMACSTaskNewNormalUpdate topology datastructuresPaul Bauer04/02/2019 12:39 PMGROMACS - 2020
2734GROMACSBugIn ProgressNormalregressiontests/kernel core dumps on ppc64lePaul Bauer06/15/2019 04:12 PMGROMACS - future
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