Structure of the file 'complexes' , mycluster.complexes_*_* files, and 'trajectories'
'complexes', 'trajectories' are generated by sda;
mycluster.complexes_*_* file is generated by generateComplexesPdbs.py from 'complexes'
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 |
'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 |
$LastChangedDate: 2010-10-06 15:40:58 +0200 (Wed, 06 Oct 2010) $ by $Author: richtesn $