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- 11:25 AM GROMACS Task #3357: Make sure "colvars" interoperates stably and smoothly with gromacs
- When the MdModules are called during grompp-time, they get a chance to do the file parsing when they receive the call...
- 11:52 AM GROMACS Feature #3374: SimulationInput abstraction
- Have a look at previous discussion at "Declare external Resources in mdp / tpr files." #2901
I believe, essential ...
- 12:04 PM GROMACS Feature #3378 (New): genion usage without stdin (facilitates use in gmx python api)
Using gmx genion requires command line input to select the index group of solvent molecules.
It does ...
- 10:30 AM GROMACS Wiki edit: Large_tasks_for_2021 (#3)
- 10:25 AM GROMACS Wiki edit: Large_tasks_for_2021 (#2)
- 03:32 PM GROMACS Task #3366 (New): Enforce compability of MdModules
- When MdModules modify data that is given to them they will be able to break compability to other modules that require...
- 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....
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