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- Registered on: 12/11/2015
- Last connection: 01/28/2020
- 11:04 AM GROMACS Feature #3283: Support for the string method with swarms of trajectories in GROMACS
- Just contacted the colvars authores again on what they need within gromacs and pointed to this redmine.
- 11:04 AM GROMACS Task #3357 (New): Make sure "colvars" interoperates stably and smoothly with gromacs
- The Collective Variables Interface (Colvars) provides a huge number of algorithms that are based on collective variab...
- 01:16 PM GROMACS Task #3287: Deprecate make_ndx, use select instead
- There is a defselection.dat in share/top that defines default selections for the gmx select tool; It's used nowhere i...
- 12:00 PM GROMACS Task #3353 (New): Document gmx densmap output
The output format of the gmx densmap tool is only clear after looking at the code....
- 02:31 PM GROMACS Task #3306 (New): Document gmx dos tool more clearly
Users on the mailing list stumble regularly over the dos tool and do not know what the output means, spe...
- 02:40 PM GROMACS Task #3076: Selectively activate MdModules during simulation instead of instantiating all of them
- Selective activation of the modules is easier when MdModules don't have to be constructed with the notifications earl...
- 03:18 PM GROMACS Task #3287 (New): Deprecate make_ndx, use select instead
- We have two tools that perform very similar tasks, make_ndx and select.
gmx select is a superset of make_ndx in a...
- 04:50 PM GROMACS Bug #3284 (New): gmx msd cannot output two xvg files as suggested by command line option
- #request to fix msd xvg output behaviour
When using -mol and -o in gmx msd simulatneously, only the xvg files re...
- 01:16 PM GROMACS Task #3260 (New): keep up to with mdspan reference implementation
- To represent multidimensional data, we use mdspan that is proposed C++ extension p0009 (http://www.open-std.org/jtc1/...
- 01:03 PM GROMACS Task #2281: Represent data on regularly spaced N-dimensional grids.
- Yes, though we would like to keep up to date with mdspan developments
I'll open a new task for this, so that this ...
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