Structure of the complexes file
RunNb
trajectory number
StepNb
Number of the step in this trajectory
TransX
Coordinates of solute 2 center: x
TransY
Coordinates of solute 2 center: y
TransZ
Coordinates of solute 2 center: z
Rot1X
Orientation of the solute 2: x vector coordinates along x
Rot1X
Orientation of the solute 2: x vector coordinates along y
Rot1Z
Orientation of the solute 2: x vector coordinates along z
Rot2X
Orientation of the solute 2: y vector coordinates along x
TotEn
Total interaction energy of the complex (in kT)
El-1
electrostatic interaction energy between effective charges of the solute 1 and a electrostatic potential of the solute 2
El-2
electrostatic interaction energy between effective charges of the solute 2 and a electrostatic potential of the solute 1
ED-1
electrostatic desolvation energy of the solute 1 (or solid surface)
ED-2
electrostatic desolvation energy of the solute 2
HD-1
hydrophobic desolvation energy of solute 1 (or solid surface)
HD-1
hydrophobic desolvation energy of solute 2
LJ-1
Lennard-Jones interaction energy of the solute 2 with solute 1 (kT)
LJ-2
redundant
ImgChg-1
electrostatic image-charge energy of a solute 2 (protein) in the presence of a metal surface (solute 1, ProMetCS model)
ImgChg-2
redundant
MetDes-1
redundant
MetDes-2
Solid surface non-polar desolvation energy (ProMetCS model)
Occur
Number of equivalent complexes within the rmsd threshold (set with the parameter rmsd_min )
AvEnergy
Average energy of all equivalent complexes
StdAvEnergy
Mean square deviation of the docking complex energy for all equivalent complexes

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