Skip to content
Snippets Groups Projects
  1. Jun 03, 2015
  2. May 26, 2015
  3. May 25, 2015
    • Davide Branduardi's avatar
      bug in 1d and multivariate · dd1de7b6
      Davide Branduardi authored
      removed condition that seemed to create very large support
      in sum hills calculation and resulting into a very large computational
      time. Credits to Carolyn Phillips from the mailing list.
      dd1de7b6
  4. May 21, 2015
  5. May 20, 2015
  6. May 19, 2015
  7. May 18, 2015
  8. May 17, 2015
    • Giovanni Bussi's avatar
      Simplified virial calculation in GHOST · 15dbc5c0
      Giovanni Bussi authored
      Similarly to what happens in Colvar class, I made
      also for ActionWithVirtualAtom a method setBoxDerivativesNoPbc
      that can be used to set the virial contribution when the Pbc have not
      been used in the calculation of derivatives.
      
      This should make the addition of new vatom actions easier
      15dbc5c0
    • Giovanni Bussi's avatar
      Simplified virial in some colvars · 191d8697
      Giovanni Bussi authored
      For DISTANCE, ANGLE, TORSION and PUCKERING,
      I implemented something similar to GYR, where atoms coordinates
      are first made whole, then the virial is computed assuming them whole.
      
      Notice that modified coordinates are the local ones, so that the
      change does not impact other actions.
      
      Moreover, this required fixing numerical errors in a couple of regtests
      191d8697
    • Giovanni Bussi's avatar
      Fixed changelog · eee77b7b
      Giovanni Bussi authored
      eee77b7b
    • Giovanni Bussi's avatar
      Cleanup doc · 3cbeed5e
      Giovanni Bussi authored
      Only add to the manual RESTART UPDATE_FROM and UPDATE_UNTIL
      in the actions for which this makes sense
      3cbeed5e
Loading