Skip to content
Snippets Groups Projects
  1. Nov 28, 2012
  2. Nov 13, 2012
  3. Jul 20, 2012
  4. Jul 19, 2012
    • Giovanni Bussi's avatar
      License related stuff · d22394b4
      Giovanni Bussi authored
      I added a PEOPLE file containing list of authors and a script
      (src/header.sh) which applies the Licence to all the source files.
      
      It can be applies multiple times (it automatically deletes the present header
      and replace it with the new one). Thus, to change the header, edit header.sh
      and execute it.
      d22394b4
  5. Jul 14, 2012
  6. Jul 12, 2012
    • Gareth Tribello's avatar
      Created alpharmsd collective variable. Input for this variable is done · 206830e3
      Gareth Tribello authored
      in terms of the residues for the chains for which one wishes to calculate the distances
      from the alpha helical secondary structure.  For these reasons I had to adjust the PDB
      parser so that it reads in atom symbol, resdiue and chainID data.  I then I have an
      ActionSetup class (MolInfo) that can read and store the data on the various chains inside the
      pdb file.  I have that you can calculate the distances from the secondary structure using either
      DRMSD (like plumed 1.0) or using Davide's RMSD class.  This required a very small change to Davide's
      RMSD class.
      206830e3
  7. May 04, 2012
    • Giovanni Bussi's avatar
      Optimization · f30409ec
      Giovanni Bussi authored
      Many checks on size() transformed in checks on empty()
      (suggested by cppcheck)
      f30409ec
  8. Jan 11, 2012
  9. Jan 09, 2012
  10. Jan 05, 2012
  11. Jan 04, 2012
  12. Jan 03, 2012
  13. Jan 02, 2012
    • Giovanni Bussi's avatar
      Small cleanup · 3bce4a93
      Giovanni Bussi authored
      I removed scale method from Vector. I think it is
      more readable to use the *= operator.
      3bce4a93
  14. Dec 30, 2011
  15. Dec 21, 2011
  16. Jul 13, 2011
Loading