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Joe Jordan

  • Registered on: 03/01/2018
  • Last connection: 05/02/2018

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04/27/2018

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...

04/26/2018

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...

03/22/2018

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...

03/12/2018

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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