Features already present in wordom are:

  • Manipulation
    • extraction from a dcd file of a single frame to a pdb/crd
    • extraction from a dcd file of a serie of frames to another dcd
    • merging of dcds into a single dcd - original dcds may be listed in a file or have a common basename and a progressive numbering
    • appending a trajectory to another one
    • appending a pdb/crd's coordinates to a trajectory
    • writing of a single pdb/crd file to a dcd with a single frame
    • convertion of a pdb/crd file to a crd/pdb file
    • convertion of a dcd to a concatenated xyz
    • showing a dcd's headers
    • modifying a dcd's headers
  • Analysis Calculations
    • Distances
    • Contacts
    • Angles
    • Dihedral angles
    • Hydrogen Bond Detection
    • Radius of giration
    • RMSD
    • DRMS
    • RMSD- and DRMS-based Clustering
    • Polar and Nematic Orientational Parameters
    • Principal Component Analysis
    • Elastic Network Models
    • Kinetic Grouping Analysis
    • Free Energy Profile
    • Protein Structure Network
    • Secondary Structure Assignment

Features under development or testing:

  • General
    • Python bindings
    • Parallelization
  • Analysis Calculations
    • Molecular Surface

Planned features:

  • Feel free to suggest and/or contribute!

Features (last edited 2009-04-06 09:06:41 by mseeber)