Column

Value

File

Comments

1

nrcmx

'complexes', trajectories

No of the trajectory

2

nscmx

'complexes', 'trajectories'

No of the step in this trajectory

3

cmx -1

'complexes', 'trajectories'

Coordinates of solute 2 center: x

4

cmx -2

'complexes', 'trajectories'

Coordinates of solute 2 center:y

5

cmx -3

'complexes', 'trajectories'

Coordinates of solute 2 center: z

6

cmx -4

'complexes', 'trajectories'

Orientation of the solute 2: x vector coordinates along x

7

cmx -5

'complexes', 'trajectories'

Orientation of the solute 2: y vector coordinates along x

8

cmx -6

'complexes', 'trajectories'

Orientation of the solute 2: z vector coordinates along x

9

cmx -7

'complexes', 'trajectories'

Orientation of the solute 2: x vector coordinates along y

10

cmx -8

'complexes', 'trajectories'

Orientation of the solute 2: y vector coordinates along y

11

cmx -9

'complexes', 'trajectories'

Orientation of the solute 2: z vector coordinates along y

12

cmx -10

'complexes', 'trajectories'

Total interaction energy of the complex (in kT)

13

cmx -11

'complexes', 'trajectories'

Electrostatic desolvation energy (kT) of the complex

14

cmx -12

'complexes', 'trajectories'

Nonpolar desolvation energy (kT)

15

cmx -13

'complexes', 'trajectories'

LJ energy of the complex (kT)

16

cmx -14

'complexes', 'trajectories'

Simulation time (ps) of the complex (or trajectory step)

17

cmx -15

'complexes', 'trajectories'

Number of equivalent coplexes within the rmsd threshold (set with the parameter (rmsdmd)) occsav

18

cmx -16

'complexes', 'trajectories'

Average energy of all equivalent complexes. enesave

19

edisp

'complexes'

Mean square deviation of the docking complex energy for all equivalent complexes. edisp

20

cmx -18

'complexes'

Interaction component of the electrostatic energy of the complex (kT)

21

cmx -19

'complexes'

Solid-state surface desolvation energy of the complex

22

cmx-20

'complexes'

Total electrostatic energy of the complex (electrostaic desolvation, interaction component of the electrostatic energy, for the case of solid state surfaces also the correction for changes in electrostatic constant near the desolvated area near the surface: depending on the parameter ep_scale)

24

after clustering

Total average binding energy of the complexes in the cluster )

25

after clustering

Number of complexes in the cluster