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Joe Jordan

  • Registered on: 03/01/2018
  • Last connection: 04/18/2018

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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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