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[filename].LOG
A record of the LINUS simulation.
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LINUS version 0.1
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Simulation starting time: Wed Nov 6 15:34:31 2002
Input PDB Filename: ala.pdb
Molecule POLY
Number of Residues: 9
Number of Atoms : 45
----- Simulation Parameters -----
Number of Cycles: 5000
Structure Save Frequency: 100
Random Generator Seeds at Start: (2046255712.0, 246519591.0, 638524152.0, 2598136108.0, 3261455811.0, 3915774196.0)
Beta for run: 2
Number of trials: 1
----- Bump Check Information -----
Total Number of Bumps = 0
----- Contact Score Information -----
Contact probe size: 2.8
Total number of contacts: 0
------ Contact Score Listing -----
Total Contact Score = -0
----- Hydrogen Bond Score Information -----
Hydrogen Bond Distance: 3.5
Hydrogen Bond Torsion: 140
Hydrogen Bond Probe Size: 1.5
Hydrogen Bond Score:
Short: 0.5
Long: 1.5
Sidechain Hydrogen Bond Distance: 3.5
Sidechain Hydrogen Bond Torsion: 140
Sidechain Hydrogen Bond Score: 1
------ Hydrogen Bond Score Listing -----
Total Hydrogen Bond Score = -0.000
Total Energy of Initial Structure = 0
HBond Minimum Window Size: 2
HBond Maximum Window Size: 6
Contact Minimum Window Size: 2
Contact Maximum Window Size: 6
----- Sampling Weights at Start of Run -----
RESIDUE HELIX SHEET TURN1 TURN2 COIL
1 ALA 0.250 0.250 0.125 0.125 0.250
2 ALA 0.250 0.250 0.125 0.125 0.250
3 ALA 0.250 0.250 0.125 0.125 0.250
4 ALA 0.250 0.250 0.125 0.125 0.250
5 ALA 0.250 0.250 0.125 0.125 0.250
6 ALA 0.250 0.250 0.125 0.125 0.250
7 ALA 0.250 0.250 0.125 0.125 0.250
8 ALA 0.250 0.250 0.125 0.125 0.250
9 ALA 0.250 0.250 0.125 0.125 0.250
Simulation Finished at: Wed Nov 6 15:34:35 2002
Number of Structures Accepted: 11323
Number of Structures Rejected by Sterics: 13356
Total Number of Structures Rejected: 23677
Best Score: -3
Final Score: -2.91238
Random Generator Seeds at End: (1160892642.0, 3012484365.0, 2568151654.0, 3941341985.0, 1542031498.0, 2359133054.0)
----- Bump Check Information -----
Total Number of Bumps = 0
----- Contact Score Information -----
Contact probe size: 2.8
Total number of contacts: 0
------ Contact Score Listing -----
Total Contact Score = -0
----- Hydrogen Bond Score Information -----
Hydrogen Bond Distance: 3.5
Hydrogen Bond Torsion: 140
Hydrogen Bond Probe Size: 1.5
Hydrogen Bond Score:
Short: 0.5
Long: 1.5
Sidechain Hydrogen Bond Distance: 3.5
Sidechain Hydrogen Bond Torsion: 140
Sidechain Hydrogen Bond Score: 1
------ Hydrogen Bond Score Listing -----
4 ALA N 1 ALA O Distance = 2.929 Score = 0.500
5 ALA N 2 ALA O Distance = 3.396 Score = 0.500
6 ALA N 3 ALA O Distance = 3.763 Score = 0.412
7 ALA N 4 ALA O Distance = 3.494 Score = 0.500
8 ALA N 5 ALA O Distance = 2.978 Score = 0.500
9 ALA N 6 ALA O Distance = 3.054 Score = 0.500
Total Hydrogen Bond Score = -2.912
Total Energy of Initial Structure = -2.91238
----- Sampling Weights at Start of Run -----
----- Move Type Details ----
Residue Helix Sheet Turn1 Turn2 Coil
Accepted Rejected Accepted Rejected Accepted Rejected Accepted Rejected Accepted Rejected
1 ALA 0 0 0 0 0 0 0 0 0 0
2 ALA 645 668 553 661 344 314 267 330 585 736
3 ALA 499 786 429 838 192 423 204 470 388 888
4 ALA 476 792 300 934 148 496 130 458 275 1010
5 ALA 480 715 217 1054 117 495 109 510 207 1030
6 ALA 435 790 237 984 112 501 133 484 252 985
7 ALA 583 691 255 979 139 496 204 416 315 917
8 ALA 785 414 376 904 233 349 278 328 421 831
9 ALA 0 0 0 0 0 0 0 0 0 0
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