Christian Blau





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.
Created ht...
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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