Pele Output

Report file

Text file where the Sensors (metrics and tracked variables) values are stored. The first data line corresponds to the initial state (marked with a value of 0 for both Step and AcceptedSteps). Then, there is a data line per accepted step (both Step and AcceptedSteps start counting at 1).

To configure path and filename see reportPath.

In multicore runs, a report file is generated for each browser (with a suffix number).

Example:

#Task    Step    numberOfAcceptedPeleSteps    currentEnergy    Binding Energy    sasaLig    distance
1    0    0    -16102.1    -22.254    0.415516    4.6652
1    1    1    -19365.8    -11.5598    0.649762    7.74731
1    2    2    -19408.9    -6.45269    0.831063    10.4285
1    3    3    -19436.8    -7.41441    0.738071    11.3591
1    4    4    -19454.6    -2.23691    0.815661    10.4208
1    5    5    -19489.9    -13.5019    0.709215    10.3476

Trajectory file

Pdb file where all the accepted models are saved to form a trajectory:

• Model 1 always corresponds to the initial state.

• Model 2 corresponds to the first recorded accepted step (see saveFrequencyForAcceptedSteps).

• Model 3 to the second recorded accepted step, and so on.

It’s only used in savingTrajectory and savingBoth saving mode options.

To configure path and filename see trajectoryPath.

In multicore runs, a trajectory file is generated for each browser (with a suffix number).

Steps folder

Folder where all the accepted models are saved in separated pdb files. The file numbered as 0 is the initial state. For all other files, the number is the accepted step (thus, n corresponds to the nth accepted step; if saveFrequencyForAcceptedSteps) is 2, the values for n will be 2, 4, 6, etc.).

It’s only used in savingSteps and savingBoth saving mode options.

To configure folder path see stepsFolder.