PELE Metrics

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Possible Metrics

      steps                        : Number of Steps on this processor in this task
      all_steps                    : Total Number of Steps on all Processors in this task
      task_num                     : Task Number (in order that they are in the control file
      acc(epted_steps)             : Number of Accepted Steps on this Processor in this Task
      proc(essor)                  : The processor number (0 is head node)
      mod(ulus) [integer]          : A counter that goes from 0,1, .. [integer]-1 and then repeats at each step.  Useful
                                   : for having changing parameters
      cdist [#atoms1] [atoms1] [#atoms2] [atoms2] : Distance between the COM of two groups of atoms
                                   :  example cdist 1 A:342:_CA_ 2 Z:999:_C4_ Z:999:_C5_   
                                   :          distance between A:342:CA and the COM of C4 and C5 on Z:999 
      point [ligand #][x] [y] [z]  : The distance between the COM of a ligand and an XYZ point
      atom [ligand #] [atom name]  : The distance between the COM of a ligand and a atom (ie A:12:_CA_)
      ener(gy)                     : The total energy of the system
      hist_e(nergy)                : The historical component of the energy (if history potential is turned on )
      chain [ligand #] [chain name] : The  distance between the COM of a ligand and the COM of all atoms with this chain name
      mavg [ligand #] [range]      : Calculate the distance between the ligand COM and the mavg over the last [range] 
                                   : values of this COM
      com_d(isplacement) [ligand #] : The Distance between the COM of the COM of the ligand in stored geometry 
                                   : (primarily usefull when combined with other metrics)
      com_x [ligand #]             : The x coordinate of the COM of the ligand
      com_y [ligand #]             : The y coordinate of the COM of the ligand
      com_z [ligand #]             : The z coordinate of the COM of the ligand
      rmsd_lig [ligand #] [atom type] [radius] : The RMSD to native of all of a given atom type (calpha/side/heavy/back/all)
                                   : of the ligand and atoms with a radius of that ligand
      rmsd_sys [atom type]         : The RMSD to native of all of a given atom type (calpha/side/heavy/back/all)
      ini_rmsd_lig [ligand #] [atom type] [radius] : Same as above but to the initial structure
      ini_rmsd_sys [atom type]     : Same as above but to the initial structure
      med_rmsd_lig [ligand #] [atom type] [radius] : Same as above but to median of the stored geometries (see save_median_freq)
      med_rmsd_sys [atom type]     : Same as above but to the median of the stored geometries (see save_median_freq)
      stp_rmsd_lig [ligand #] [atom type] [radius] : Same as above but to structure at the start of this step
      stp_rmsd_sys [atom type]     : Same as above but to structure at the start of this step
      adist [atom 1] [atom 2]      : The distance between any two atoms (example format C:1:_CA_ )
      bind_ene(rgy) [ligand #]     : The binding energy between a ligand and the rest of the system
      steps_since_spawn            : The number of steps since this processor has succesfully recieved a spawn
      steps_since_acc(eptance)     : The number of steps since this processor has succesfully accepted a step
      avg_since_spawn              : The average number of steps since the processors has succesfully recieved a spawn
      random                       : Just a random number 0..1, useful for applying various step types randomly
      SASA                         : Returns the percentage so surface area that is solvent exposed
      newbind_ene(rgy) [ligand #]  : The new binding energy between a ligand and the rest of the system
      sft1_ene(rgy) [ligand #]     : The new binding energy found through the sft1 code between a ligand and the rest of the system
      change_ene(rgy) [num steps]  : The bigest change in energy (absolute value) over the last [num steps]
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