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  1. Mar 23, 2015
    • Giovanni Bussi's avatar
      Fixes #132 for gmx 5.0.4 · bb6178a2
      Giovanni Bussi authored
      Same as 423d49bf applied to gmx 5.0
      
      Needs gromacs to be repatched
      bb6178a2
    • Giovanni Bussi's avatar
      Fixes #132 for gmx 4.6.7 · 423d49bf
      Giovanni Bussi authored
      Workaround for #132.
      
      Notice that gromacs wants something like -0.5*f*x,
      whereas plumed provides something like -f*x.
      
      Additionally, for not so clear reasons, when using plumed without computing
      ENERGY the virial contribution from plumed was completely ignored.
      
      There are two workarounds in this patch:
      1. In case plumed does not ask gromacs to compute ENERGY, the plumed contribution
         to virial is stored on a separate tensor and added to the gromacs one at the end
      2. In case plumed asks gromacs to compute ENERGY, the a temporary tensor
         is created containing twice the gromacs virial and passed to plumed. The virial
         is then set to half of it.
      
      This should solve both the issues discussed in #132
      
      Needs gromacs to be repatched.
      423d49bf
    • Giovanni Bussi's avatar
      changelog · a5b39d65
      Giovanni Bussi authored
      a5b39d65
    • Giovanni Bussi's avatar
      Updated gmx 5.0.x to 5.0.4 · 556252d1
      Giovanni Bussi authored
      556252d1
  2. Mar 21, 2015
  3. Mar 20, 2015
  4. Mar 16, 2015
  5. Mar 12, 2015
  6. Mar 11, 2015
  7. Mar 10, 2015
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