- Registered on: 03/01/2018
- Last connection: 05/02/2018
- 11:08 AM GROMACS Bug #2493: Command line file passing no longer works for gmxana tools
- Here are an xtc/tpr combo that I have been using for testing. It looks like I was premature last night in saying that...
- 06:44 PM GROMACS Bug #2493 (Closed): Command line file passing no longer works for gmxana tools
- The legacy gmx analysis tools no longer are able to read files passed from the command line such as trajectory or top...
- 02:06 PM GROMACS Revision f6fce14e: minor fix to flag strings for gmx potential
- Change-Id: I2dadc8d74888dc2ebcd4fcf71e275c21fdd23cd6
- 11:01 AM GROMACS Task #2461: Expose more info from t_atom to trajectory analysis framework
- Yes, it is possible to get this info out directly from the topology in a few lines of code in the @initAnalysis@ sect...
- 10:38 AM GROMACS Task #2461 (New): Expose more info from t_atom to trajectory analysis framework
- Currently the functions [compute, refresh, initialize]MassesAndCharges expose the mass and charge of a group to the t...
- 05:54 PM GROMACS Task #2442 (New): Port gmx saxs and gmx sans to c++
- In order to make better use of experimental data in gromacs we should have a better forward model of small angle x-ra...
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