More
See all Show me
We used ACEMD [1] and the PLUMED [2] plugin to compute the phi-psi free energy landscape of the alanine dipeptide via well-tempered metadynamics. Observe how (especially at the beginning) the free energy basins are filled in turns.

Methods: the dipeptide was modelled in vacuo with the CHARMM forcefield. The total length of the run was 10 ns, simulated with a timestep of 1 fs. A total of 100,000 gaussians were deposited at a rate of one every 100 fs. The 1000 animation frames were taken at 10 ps intervals. Between each frame and the next, 100 new gaussians are deposited.

References:
[1] multiscalelab.org/acemd
[2] merlino.mi.infn.it/~plumed/PLUMED/Home.html
This conversation is missing your voice. Take five seconds to join Vimeo or log in.

Advertisement

Statistics

  •  
    plays
    likes
    comments
  • Total
    plays 974
    likes 0
    comments 0
  • Dec 16th
    plays 8
    likes 0
    comments 0
  • Dec 15th
    plays 13
    likes 0
    comments 0
  • Dec 14th
    plays 8
    likes 0
    comments 0
  • Dec 13th
    plays 9
    likes 0
    comments 0
  • Dec 12th
    plays 7
    likes 0
    comments 0
  • Dec 11th
    plays 9
    likes 0
    comments 0
  • Dec 10th
    plays 6
    likes 0
    comments 0
  • Dec 9th
    plays 11
    likes 0
    comments 0
Previous Week

Downloads

Please join Vimeo or log in to download the original file. It only takes a few seconds.