Folding@Cluster Project

January 14, 2005

Design Meeting - Jan. 14, 2005

  • TODO File: see file for updates.
  • protocol.txt: revisit next week
  • Molecule configuration file: (itp files must go in top/, only used by grompp/preprocessing phase) - JoshH
    • GRO_FILE (mother & child)
    • MDP_FILE (mother & child)
    • TOP_FILE (mother & child)
    • ITP_FILES (mother) CSV [Optional] (top)
    • NDX_FILES (mother) CSV [Optional]
    • MAX_NODES_CLUSTER [Optional] appschema
    • PROCESSES_PER_NODE_CLUSTER [Optional] -np
    • MAX_NODES_SMP [Optional] appschema
    • PROCESSES_PER_NODE_SMP [Optional] -np
  • CPU Count - Charlie
  • Progress Meter - joshh
Posted by hursejo at January 14, 2005 12:45 PM
Comments